
     Program PWSCF v.5.2.0 starts on 30Dec2015 at 16:12:35 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    72 processors
     K-points division:     npool     =      12
     R & G space division:  proc/nbgrp/npool/nimage =       6
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         726     242     70                52742    10151    1580
     Max         727     243     71                52745    10163    1585
     Sum        4357    1457    421               316457    60951    9493
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.1148  a.u.
     unit-cell volume          =     527.8473 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            2
     number of electrons       =        44.00
     number of Kohn-Sham states=           26
     kinetic-energy cutoff     =      90.0000  Ry
     charge density cutoff     =    1080.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)
     nstep                     =           50


     celldm(1)=   7.114819  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.465604 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.682312 )  


     PseudoPot. # 1 for Fe read from file:
     ./pseudo/Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
     MD5 check sum: c895e7e07496c092befa890eab98e685
     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: PSQ
     Using radial grid of 1191 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Se read from file:
     ./pseudo/Se_pbe_v1.uspp.F.UPF
     MD5 check sum: 1b3568f3a8ae88f9a2a0ad0698632c85
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  877 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.300   1.300   1.300
                                                       1.300   1.300

     vdW kernel table read from file rVV10_kernel_table
     MD5 check sum: 9f379b02fe3fbc6bc80f69a5640d9fb3

     atomic species   valence    mass     pseudopotential
        Fe            16.00    55.84700     Fe( 1.00)
        Se             6.00    78.96000     Se( 1.00)

      8 Sym. Ops. (no inversion) found
          (note:  8 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)

                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 3) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 3) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 4) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s( 5) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 5) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  6     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s( 6) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 6) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  7     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s( 7) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 7) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  8     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s( 8) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 8) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


     point group D_2d (-42m)
     there are  5 classes
     the character table:

       E     2S4   C2    2C2'  2s_d 
A_1    1.00  1.00  1.00  1.00  1.00
A_2    1.00  1.00  1.00 -1.00 -1.00
B_1    1.00 -1.00  1.00  1.00 -1.00
B_2    1.00 -1.00  1.00 -1.00  1.00
E      2.00  0.00 -2.00  0.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2S4      7    8
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     C2       2
          180 deg rotation - cart. axis [0,0,1]                  
     2C2'     3    4
          180 deg rotation - cart. axis [1,1,0]                  
     2s_d     5    6
          inv. 180 deg rotation - cart. axis [0,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Fe  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Se  tau(   3) = (   0.0000000   0.5000000   0.3810571  )
         4           Se  tau(   4) = (   0.5000000   0.0000000   1.0845471  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Fe  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Fe  tau(   2) = (  0.5000000  0.5000000  0.0000000  )
         3           Se  tau(   3) = (  0.0000000  0.5000000  0.2600000  )
         4           Se  tau(   4) = (  0.5000000  0.0000000  0.7400000  )

     number of k points=    60  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0052083
        k(    2) = (   0.0000000   0.0000000   0.1137187), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.2274375), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.3411562), wk =   0.0052083
        k(    5) = (   0.0000000   0.1250000   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.1250000   0.1137187), wk =   0.0416667
        k(    7) = (   0.0000000   0.1250000   0.2274375), wk =   0.0416667
        k(    8) = (   0.0000000   0.1250000  -0.3411562), wk =   0.0208333
        k(    9) = (   0.0000000   0.2500000   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   0.2500000   0.1137187), wk =   0.0416667
        k(   11) = (   0.0000000   0.2500000   0.2274375), wk =   0.0416667
        k(   12) = (   0.0000000   0.2500000  -0.3411562), wk =   0.0208333
        k(   13) = (   0.0000000   0.3750000   0.0000000), wk =   0.0208333
        k(   14) = (   0.0000000   0.3750000   0.1137187), wk =   0.0416667
        k(   15) = (   0.0000000   0.3750000   0.2274375), wk =   0.0416667
        k(   16) = (   0.0000000   0.3750000  -0.3411562), wk =   0.0208333
        k(   17) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0104167
        k(   18) = (   0.0000000  -0.5000000   0.1137187), wk =   0.0208333
        k(   19) = (   0.0000000  -0.5000000   0.2274375), wk =   0.0208333
        k(   20) = (   0.0000000  -0.5000000  -0.3411562), wk =   0.0104167
        k(   21) = (   0.1250000   0.1250000   0.0000000), wk =   0.0208333
        k(   22) = (   0.1250000   0.1250000   0.1137187), wk =   0.0416667
        k(   23) = (   0.1250000   0.1250000   0.2274375), wk =   0.0416667
        k(   24) = (   0.1250000   0.1250000  -0.3411562), wk =   0.0208333
        k(   25) = (   0.1250000   0.2500000   0.0000000), wk =   0.0416667
        k(   26) = (   0.1250000   0.2500000   0.1137187), wk =   0.0833333
        k(   27) = (   0.1250000   0.2500000   0.2274375), wk =   0.0833333
        k(   28) = (   0.1250000   0.2500000  -0.3411562), wk =   0.0416667
        k(   29) = (   0.1250000   0.3750000   0.0000000), wk =   0.0416667
        k(   30) = (   0.1250000   0.3750000   0.1137187), wk =   0.0833333
        k(   31) = (   0.1250000   0.3750000   0.2274375), wk =   0.0833333
        k(   32) = (   0.1250000   0.3750000  -0.3411562), wk =   0.0416667
        k(   33) = (   0.1250000  -0.5000000   0.0000000), wk =   0.0208333
        k(   34) = (   0.1250000  -0.5000000   0.1137187), wk =   0.0416667
        k(   35) = (   0.1250000  -0.5000000   0.2274375), wk =   0.0416667
        k(   36) = (   0.1250000  -0.5000000  -0.3411562), wk =   0.0208333
        k(   37) = (   0.2500000   0.2500000   0.0000000), wk =   0.0208333
        k(   38) = (   0.2500000   0.2500000   0.1137187), wk =   0.0416667
        k(   39) = (   0.2500000   0.2500000   0.2274375), wk =   0.0416667
        k(   40) = (   0.2500000   0.2500000  -0.3411562), wk =   0.0208333
        k(   41) = (   0.2500000   0.3750000   0.0000000), wk =   0.0416667
        k(   42) = (   0.2500000   0.3750000   0.1137187), wk =   0.0833333
        k(   43) = (   0.2500000   0.3750000   0.2274375), wk =   0.0833333
        k(   44) = (   0.2500000   0.3750000  -0.3411562), wk =   0.0416667
        k(   45) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0208333
        k(   46) = (   0.2500000  -0.5000000   0.1137187), wk =   0.0416667
        k(   47) = (   0.2500000  -0.5000000   0.2274375), wk =   0.0416667
        k(   48) = (   0.2500000  -0.5000000  -0.3411562), wk =   0.0208333
        k(   49) = (   0.3750000   0.3750000   0.0000000), wk =   0.0208333
        k(   50) = (   0.3750000   0.3750000   0.1137187), wk =   0.0416667
        k(   51) = (   0.3750000   0.3750000   0.2274375), wk =   0.0416667
        k(   52) = (   0.3750000   0.3750000  -0.3411562), wk =   0.0208333
        k(   53) = (   0.3750000  -0.5000000   0.0000000), wk =   0.0208333
        k(   54) = (   0.3750000  -0.5000000   0.1137187), wk =   0.0416667
        k(   55) = (   0.3750000  -0.5000000   0.2274375), wk =   0.0416667
        k(   56) = (   0.3750000  -0.5000000  -0.3411562), wk =   0.0208333
        k(   57) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5000000  -0.5000000   0.1137187), wk =   0.0104167
        k(   59) = (  -0.5000000  -0.5000000   0.2274375), wk =   0.0104167
        k(   60) = (  -0.5000000  -0.5000000  -0.3411562), wk =   0.0052083

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0052083
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0052083
        k(    5) = (   0.0000000   0.1250000   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.1250000   0.1666667), wk =   0.0416667
        k(    7) = (   0.0000000   0.1250000   0.3333333), wk =   0.0416667
        k(    8) = (   0.0000000   0.1250000  -0.5000000), wk =   0.0208333
        k(    9) = (   0.0000000   0.2500000   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   0.2500000   0.1666667), wk =   0.0416667
        k(   11) = (   0.0000000   0.2500000   0.3333333), wk =   0.0416667
        k(   12) = (   0.0000000   0.2500000  -0.5000000), wk =   0.0208333
        k(   13) = (   0.0000000   0.3750000   0.0000000), wk =   0.0208333
        k(   14) = (   0.0000000   0.3750000   0.1666667), wk =   0.0416667
        k(   15) = (   0.0000000   0.3750000   0.3333333), wk =   0.0416667
        k(   16) = (   0.0000000   0.3750000  -0.5000000), wk =   0.0208333
        k(   17) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0104167
        k(   18) = (   0.0000000  -0.5000000   0.1666667), wk =   0.0208333
        k(   19) = (   0.0000000  -0.5000000   0.3333333), wk =   0.0208333
        k(   20) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0104167
        k(   21) = (   0.1250000   0.1250000   0.0000000), wk =   0.0208333
        k(   22) = (   0.1250000   0.1250000   0.1666667), wk =   0.0416667
        k(   23) = (   0.1250000   0.1250000   0.3333333), wk =   0.0416667
        k(   24) = (   0.1250000   0.1250000  -0.5000000), wk =   0.0208333
        k(   25) = (   0.1250000   0.2500000   0.0000000), wk =   0.0416667
        k(   26) = (   0.1250000   0.2500000   0.1666667), wk =   0.0833333
        k(   27) = (   0.1250000   0.2500000   0.3333333), wk =   0.0833333
        k(   28) = (   0.1250000   0.2500000  -0.5000000), wk =   0.0416667
        k(   29) = (   0.1250000   0.3750000   0.0000000), wk =   0.0416667
        k(   30) = (   0.1250000   0.3750000   0.1666667), wk =   0.0833333
        k(   31) = (   0.1250000   0.3750000   0.3333333), wk =   0.0833333
        k(   32) = (   0.1250000   0.3750000  -0.5000000), wk =   0.0416667
        k(   33) = (   0.1250000  -0.5000000   0.0000000), wk =   0.0208333
        k(   34) = (   0.1250000  -0.5000000   0.1666667), wk =   0.0416667
        k(   35) = (   0.1250000  -0.5000000   0.3333333), wk =   0.0416667
        k(   36) = (   0.1250000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   37) = (   0.2500000   0.2500000   0.0000000), wk =   0.0208333
        k(   38) = (   0.2500000   0.2500000   0.1666667), wk =   0.0416667
        k(   39) = (   0.2500000   0.2500000   0.3333333), wk =   0.0416667
        k(   40) = (   0.2500000   0.2500000  -0.5000000), wk =   0.0208333
        k(   41) = (   0.2500000   0.3750000   0.0000000), wk =   0.0416667
        k(   42) = (   0.2500000   0.3750000   0.1666667), wk =   0.0833333
        k(   43) = (   0.2500000   0.3750000   0.3333333), wk =   0.0833333
        k(   44) = (   0.2500000   0.3750000  -0.5000000), wk =   0.0416667
        k(   45) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0208333
        k(   46) = (   0.2500000  -0.5000000   0.1666667), wk =   0.0416667
        k(   47) = (   0.2500000  -0.5000000   0.3333333), wk =   0.0416667
        k(   48) = (   0.2500000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   49) = (   0.3750000   0.3750000   0.0000000), wk =   0.0208333
        k(   50) = (   0.3750000   0.3750000   0.1666667), wk =   0.0416667
        k(   51) = (   0.3750000   0.3750000   0.3333333), wk =   0.0416667
        k(   52) = (   0.3750000   0.3750000  -0.5000000), wk =   0.0208333
        k(   53) = (   0.3750000  -0.5000000   0.0000000), wk =   0.0208333
        k(   54) = (   0.3750000  -0.5000000   0.1666667), wk =   0.0416667
        k(   55) = (   0.3750000  -0.5000000   0.3333333), wk =   0.0416667
        k(   56) = (   0.3750000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   57) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5000000  -0.5000000   0.1666667), wk =   0.0104167
        k(   59) = (  -0.5000000  -0.5000000   0.3333333), wk =   0.0104167
        k(   60) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0052083

     Dense  grid:   316457 G-vectors     FFT dimensions: (  75,  75, 120)

     Smooth grid:    60951 G-vectors     FFT dimensions: (  45,  45,  64)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.50 Mb     (    1268,   26)
        NL pseudopotentials             1.39 Mb     (    1268,   72)
        Each V/rho on FFT grid          1.72 Mb     (  112500)
        Each G-vector array             0.40 Mb     (   52744)
        G-vector shells                 0.40 Mb     (   52744)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         2.01 Mb     (    1268,  104)
        Each subspace H/S matrix        0.17 Mb     (     104,  104)
        Each <psi_i|beta_j> matrix      0.03 Mb     (      72,   26)
        Arrays for rho mixing          13.73 Mb     (  112500,    8)

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms

     starting charge   43.99898, renormalised to   44.00000


---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:

Nqs =      20    Nr_points =    1024   r_max =   100.000
b_value =  6.30000
beta =  0.00901
q_mesh =       0.00010000
     0.00030000
     0.00058939
     0.00100810
     0.00161396
     0.00249058
     0.00375900
     0.00559430
     0.00824984
     0.01209221
     0.01765183
     0.02569619
     0.03733578
     0.05417739
     0.07854596
     0.11380545
     0.16482331
     0.23864234
     0.34545298
     0.50000000

Gradients computed in Reciprocal space

---------------------------------------------------------------------------------


     Starting wfc are   34 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 
       node   36, deallocated PAW data for type:  1
       node   37, deallocated PAW data for type:  1
       node   38, deallocated PAW data for type:  1
       node   39, deallocated PAW data for type:  1
       node   40, deallocated PAW data for type:  1
       node   41, deallocated PAW data for type:  1
       node   42, deallocated PAW data for type:  1
       node   43, deallocated PAW data for type:  1
       node   44, deallocated PAW data for type:  1
       node   45, deallocated PAW data for type:  1
       node   46, deallocated PAW data for type:  1
       node   47, deallocated PAW data for type:  1
       node   48, deallocated PAW data for type:  1
       node   49, deallocated PAW data for type:  1
       node   50, deallocated PAW data for type:  1
       node   51, deallocated PAW data for type:  1
       node   52, deallocated PAW data for type:  1
       node   53, deallocated PAW data for type:  1
       node   54, deallocated PAW data for type:  1
       node   55, deallocated PAW data for type:  1
       node   56, deallocated PAW data for type:  1
       node   57, deallocated PAW data for type:  1
       node   58, deallocated PAW data for type:  1
       node   59, deallocated PAW data for type:  1
       node   60, deallocated PAW data for type:  1
       node   61, deallocated PAW data for type:  1
       node   62, deallocated PAW data for type:  1
       node   63, deallocated PAW data for type:  1
       node   64, deallocated PAW data for type:  1
       node   65, deallocated PAW data for type:  1
       node   66, deallocated PAW data for type:  1
       node   67, deallocated PAW data for type:  1
       node   68, deallocated PAW data for type:  1
       node   69, deallocated PAW data for type:  1
       node   70, deallocated PAW data for type:  1
       node   71, deallocated PAW data for type:  1

     total cpu time spent up to now is       11.2 secs

     per-process dynamical memory:    57.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.3 secs

     total energy              =    -748.38201213 Ry
     Harris-Foulkes estimate   =    -749.89176863 Ry
     estimated scf accuracy    <       1.76301174 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-03,  avg # of iterations =  4.6

     total cpu time spent up to now is       17.4 secs

     total energy              =    -745.17984365 Ry
     Harris-Foulkes estimate   =    -754.84355934 Ry
     estimated scf accuracy    <      48.06078716 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-03,  avg # of iterations =  4.6

     total cpu time spent up to now is       20.5 secs

     total energy              =    -749.72458055 Ry
     Harris-Foulkes estimate   =    -749.73523947 Ry
     estimated scf accuracy    <       0.03801750 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-05,  avg # of iterations =  3.8

     total cpu time spent up to now is       23.5 secs

     total energy              =    -749.74040163 Ry
     Harris-Foulkes estimate   =    -749.74588023 Ry
     estimated scf accuracy    <       0.01271267 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  3.4

     total cpu time spent up to now is       26.4 secs

     total energy              =    -749.69766040 Ry
     Harris-Foulkes estimate   =    -749.79227367 Ry
     estimated scf accuracy    <       1.73105958 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  3.2

     total cpu time spent up to now is       29.2 secs

     total energy              =    -749.74346940 Ry
     Harris-Foulkes estimate   =    -749.74574219 Ry
     estimated scf accuracy    <       0.00670304 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       31.9 secs

     total energy              =    -749.74406058 Ry
     Harris-Foulkes estimate   =    -749.74420674 Ry
     estimated scf accuracy    <       0.00050559 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       34.7 secs

     total energy              =    -749.74414901 Ry
     Harris-Foulkes estimate   =    -749.74416392 Ry
     estimated scf accuracy    <       0.00004134 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.39E-08,  avg # of iterations =  3.9

     total cpu time spent up to now is       37.6 secs

     total energy              =    -749.74416306 Ry
     Harris-Foulkes estimate   =    -749.74416553 Ry
     estimated scf accuracy    <       0.00000642 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is       40.4 secs

     total energy              =    -749.74416381 Ry
     Harris-Foulkes estimate   =    -749.74416407 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-09,  avg # of iterations =  3.1

     total cpu time spent up to now is       43.2 secs

     total energy              =    -749.74416410 Ry
     Harris-Foulkes estimate   =    -749.74416410 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-11,  avg # of iterations =  4.8

     total cpu time spent up to now is       46.4 secs

     total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.82E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.1 secs

     total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          6.3E-11 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-13,  avg # of iterations =  4.3

     total cpu time spent up to now is       52.2 secs

     total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          5.0E-11 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-13,  avg # of iterations =  1.1

     total cpu time spent up to now is       54.9 secs

     total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          8.5E-12 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       57.5 secs

     total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          9.0E-12 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       60.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.9445 -77.9184 -44.0391 -44.0391 -43.9182 -43.9182 -43.8165 -43.7872
    -5.6399  -4.4384   3.0761   4.9506   5.1581   5.1581   5.7469   5.7469
     6.4356   8.2459   8.2683   9.0056   9.0771   9.0771   9.5838   9.7358
    11.2065  11.2065

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0167   1.0213   0.1587   0.0774   0.0774   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1137 (  7587 PWs)   bands (ev):

   -77.9445 -77.9184 -44.0391 -44.0391 -43.9182 -43.9182 -43.8165 -43.7873
    -5.5777  -4.5262   3.1956   4.8291   5.0855   5.0855   5.8448   5.8448
     6.4359   8.2776   8.2875   9.0053   9.1043   9.1043   9.3742   9.7358
    11.0560  11.0560

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0234   1.0258   0.1591   0.0569   0.0569   0.0010   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2274 (  7608 PWs)   bands (ev):

   -77.9445 -77.9184 -44.0391 -44.0391 -43.9182 -43.9182 -43.8165 -43.7873
    -5.4099  -4.7442   3.5130   4.5012   4.9790   4.9790   6.0033   6.0033
     6.4366   8.3163   8.3266   9.0047   9.1608   9.1725   9.1725   9.7358
    10.7598  10.7598

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0336   1.0367   0.1600   0.0283   0.0242   0.0242   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3412 (  7616 PWs)   bands (ev):

   -77.9445 -77.9185 -44.0391 -44.0391 -43.9182 -43.9182 -43.8165 -43.7873
    -5.2614  -4.9173   3.8203   4.1858   4.9361   4.9361   6.0729   6.0729
     6.4369   8.3191   8.3467   9.0044   9.1189   9.2168   9.2168   9.7358
    10.6088  10.6088

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0344   1.0430   0.1604   0.0479   0.0130   0.0130   0.0000
     0.0000   0.0000

          k = 0.0000 0.1250 0.0000 (  7597 PWs)   bands (ev):

   -77.9435 -77.9194 -44.0349 -44.0345 -43.9233 -43.9228 -43.8153 -43.7883
    -5.5569  -4.4325   3.2150   4.9522   5.0034   5.1795   5.4225   5.7333
     6.5291   8.2388   8.2389   8.6192   8.9056   8.9781   9.7422   9.9223
    10.6003  11.1507

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0155   1.0155   1.0199   0.3511   0.2023   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1250 0.1137 (  7613 PWs)   bands (ev):

   -77.9435 -77.9194 -44.0349 -44.0345 -43.9233 -43.9228 -43.8153 -43.7883
    -5.4975  -4.5131   3.3065   4.7287   5.0263   5.1133   5.5564   5.8203
     6.5284   8.2500   8.2613   8.6405   8.9052   8.9955   9.6998   9.7582
    10.7191  11.0235

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0175   1.0198   0.9919   0.3522   0.1739   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1250 0.2274 (  7616 PWs)   bands (ev):

   -77.9435 -77.9194 -44.0349 -44.0345 -43.9233 -43.9229 -43.8153 -43.7884
    -5.3376  -4.7149   3.5583   4.3694   4.9833   5.0150   5.7534   5.9615
     6.5264   8.2647   8.2888   8.7254   8.9039   9.0347   9.5074   9.8052
    10.5789  10.7594

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0205   1.0261   0.8264   0.3554   0.1203   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.1250-0.3412 (  7616 PWs)   bands (ev):

   -77.9435 -77.9194 -44.0349 -44.0345 -43.9233 -43.9228 -43.8153 -43.7884
    -5.1958  -4.8773   3.8341   4.0558   4.9596   4.9752   5.8366   6.0237
     6.5248   8.2599   8.3051   8.7886   8.9027   9.0569   9.4684   9.8429
    10.4373  10.6149

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0195   1.0304   0.6622   0.3581   0.0960   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2500 0.0000 (  7615 PWs)   bands (ev):

   -77.9407 -77.9222 -44.0229 -44.0215 -43.9374 -43.9360 -43.8121 -43.7914
    -5.3289  -4.4394   3.6120   4.4746   4.6553   5.1819   5.2442   5.6855
     6.7970   7.9420   8.2013   8.4587   8.6298   8.6744   9.8251   9.8817
    10.0659  10.9796

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0099   1.0784   1.0067   0.9355   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2500 0.1137 (  7597 PWs)   bands (ev):

   -77.9407 -77.9222 -44.0229 -44.0215 -43.9374 -43.9360 -43.8120 -43.7914
    -5.2787  -4.4991   3.5672   4.2981   4.8128   5.1944   5.2708   5.7458
     6.7937   7.9490   8.1980   8.4798   8.6292   8.6788   9.7037   9.8656
    10.3434  10.9065

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0095   1.0820   1.0075   0.9273   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2500 0.2274 (  7626 PWs)   bands (ev):

   -77.9407 -77.9222 -44.0229 -44.0215 -43.9374 -43.9360 -43.8120 -43.7914
    -5.1445  -4.6523   3.5593   3.9831   5.0500   5.1183   5.4087   5.8436
     6.7862   7.9880   8.1608   8.5221   8.6274   8.6878   9.7158   9.9730
    10.4091  10.7329

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0004   1.0059   1.0817   1.0098   0.9096   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2500-0.3412 (  7616 PWs)   bands (ev):

   -77.9407 -77.9222 -44.0229 -44.0215 -43.9374 -43.9360 -43.8120 -43.7914
    -5.0256  -4.7807   3.6669   3.7423   5.0869   5.1448   5.4741   5.8862
     6.7819   8.0444   8.1036   8.5415   8.6263   8.6924   9.8490  10.0528
    10.2546  10.6195

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0010   1.0026   1.0771   1.0113   0.9001   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3750 0.0000 (  7612 PWs)   bands (ev):

   -77.9364 -77.9264 -44.0043 -44.0019 -43.9581 -43.9556 -43.8072 -43.7960
    -5.0181  -4.5191   3.9988   4.0472   4.2107   5.1736   5.3479   5.5957
     7.2047   7.7663   8.1088   8.2181   8.2921   8.3109   9.6844   9.7684
    10.0390  10.6991

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0028   1.0122   1.0269   1.0320   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3750 0.1137 (  7625 PWs)   bands (ev):

   -77.9364 -77.9264 -44.0043 -44.0019 -43.9581 -43.9556 -43.8072 -43.7960
    -4.9855  -4.5475   3.6331   3.8494   4.6818   5.2961   5.3200   5.6241
     7.1997   7.7766   8.0906   8.2168   8.2827   8.3138   9.6783  10.0093
    10.0864  10.6845

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0021   1.0120   1.0246   1.0328   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3750 0.2274 (  7615 PWs)   bands (ev):

   -77.9364 -77.9264 -44.0043 -44.0019 -43.9581 -43.9556 -43.8072 -43.7960
    -4.9005  -4.6243   3.3534   3.5555   5.1604   5.2761   5.4527   5.6691
     7.1896   7.8138   8.0276   8.2143   8.2734   8.3155   9.8956  10.2022
    10.2910  10.6336

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0007   1.0116   1.0224   1.0333   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3750-0.3412 (  7600 PWs)   bands (ev):

   -77.9364 -77.9264 -44.0043 -44.0019 -43.9581 -43.9556 -43.8072 -43.7960
    -4.8270  -4.6938   3.2789   3.4114   5.2575   5.4159   5.4472   5.6883
     7.1845   7.8567   7.9675   8.2131   8.2722   8.3151  10.1910  10.2426
    10.2822  10.5856

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0115   1.0221   1.0332   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5000 0.0000 (  7614 PWs)   bands (ev):

   -77.9314 -77.9314 -43.9816 -43.9816 -43.9788 -43.9788 -43.8016 -43.8016
    -4.7192  -4.7192   3.8163   3.8163   4.8141   4.8141   5.4741   5.4741
     7.7008   7.7008   7.8763   7.8763   8.1882   8.1882   9.6497   9.6497
    10.3568  10.3568

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0084   1.0084   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5000 0.1137 (  7644 PWs)   bands (ev):

   -77.9314 -77.9314 -43.9816 -43.9816 -43.9788 -43.9788 -43.8016 -43.8016
    -4.7140  -4.7140   3.5930   3.5930   5.0575   5.0575   5.4724   5.4724
     7.6967   7.6967   7.8808   7.8808   8.1704   8.1704   9.7807   9.7807
    10.3856  10.3856

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0067   1.0067   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5000 0.2274 (  7610 PWs)   bands (ev):

   -77.9314 -77.9314 -43.9816 -43.9816 -43.9788 -43.9788 -43.8015 -43.8015
    -4.7034  -4.7034   3.2910   3.2910   5.3982   5.3982   5.4688   5.4688
     7.6887   7.6887   7.8916   7.8916   8.1316   8.1316  10.0945  10.0945
    10.4443  10.4443

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0039   1.0039   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5000-0.3412 (  7632 PWs)   bands (ev):

   -77.9314 -77.9314 -43.9816 -43.9816 -43.9788 -43.9788 -43.8016 -43.8015
    -4.6981  -4.6981   3.1722   3.1722   5.4670   5.4670   5.5358   5.5358
     7.6848   7.6848   7.8985   7.8985   8.1100   8.1100  10.2912  10.2912
    10.4744  10.4744

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0028   1.0028   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.1250 0.0000 (  7619 PWs)   bands (ev):

   -77.9426 -77.9203 -44.0416 -44.0198 -43.9385 -43.9165 -43.8143 -43.7893
    -5.4760  -4.4237   3.3515   4.7513   5.0730   5.2139   5.2300   5.6429
     6.6026   8.2209   8.2434   8.2718   8.8260   8.8600   9.7572  10.0747
    10.4813  10.7850

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0126   1.0163   1.0220   0.5590   0.4664   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.1250 0.1137 (  7608 PWs)   bands (ev):

   -77.9426 -77.9203 -44.0416 -44.0198 -43.9385 -43.9165 -43.8143 -43.7893
    -5.4194  -4.4979   3.4198   4.5907   5.0730   5.0770   5.3943   5.7435
     6.6007   8.2061   8.2848   8.3249   8.8246   8.8648   9.7710   9.8103
    10.6175  10.7523

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0105   1.0251   1.0361   0.5626   0.4538   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.1250 0.2274 (  7623 PWs)   bands (ev):

   -77.9426 -77.9203 -44.0416 -44.0198 -43.9385 -43.9165 -43.8143 -43.7893
    -5.2671  -4.6848   3.6166   4.2722   4.9756   5.0492   5.5406   5.9107
     6.5960   8.2040   8.3134   8.4779   8.8220   8.8753   9.6207   9.8185
    10.2852  10.8442

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0103   1.0327   1.0818   0.5698   0.4264   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.1250-0.3412 (  7606 PWs)   bands (ev):

   -77.9426 -77.9203 -44.0416 -44.0198 -43.9385 -43.9165 -43.8143 -43.7893
    -5.1319  -4.8372   3.8723   3.9690   4.9419   5.0306   5.5997   5.9828
     6.5931   8.2051   8.3295   8.5587   8.8207   8.8813   9.5938   9.8829
    10.0861  10.7875

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0104   1.0375   1.0701   0.5736   0.4109   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.2500 0.0000 (  7605 PWs)   bands (ev):

   -77.9400 -77.9229 -44.0392 -43.9990 -43.9605 -43.9198 -43.8112 -43.7921
    -5.2544  -4.4218   3.7396   4.3253   4.5744   5.2350   5.2999   5.5907
     6.8320   7.7876   8.1524   8.2567   8.5994   8.6354   9.7310  10.0087
    10.0509  10.5631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0052   1.0188   1.0411   0.9991   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.2500 0.1137 (  7599 PWs)   bands (ev):

   -77.9400 -77.9229 -44.0392 -43.9989 -43.9605 -43.9198 -43.8112 -43.7921
    -5.2068  -4.4771   3.6841   4.2084   4.6990   5.1946   5.3158   5.6764
     6.8257   7.8240   8.1556   8.2822   8.5983   8.6372   9.7044   9.8065
    10.3126  10.5507

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0055   1.0245   1.0421   0.9965   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.2500 0.2274 (  7616 PWs)   bands (ev):

   -77.9400 -77.9229 -44.0392 -43.9989 -43.9605 -43.9198 -43.8112 -43.7921
    -5.0794  -4.6196   3.6391   3.9831   4.9128   5.1408   5.3006   5.8226
     6.8127   7.9249   8.1330   8.3337   8.5960   8.6403   9.7008   9.7960
    10.1515  10.7616

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0040   1.0389   1.0442   0.9921   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.2500-0.3412 (  7614 PWs)   bands (ev):

   -77.9400 -77.9229 -44.0392 -43.9989 -43.9605 -43.9198 -43.8112 -43.7921
    -4.9665  -4.7402   3.6667   3.8408   5.0060   5.2012   5.2043   5.8872
     6.8061   8.0353   8.0607   8.3583   8.5949   8.6417   9.7843   9.7854
    10.0311  10.8202

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0008   1.0013   1.0469   1.0452   0.9901   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.3750 0.0000 (  7621 PWs)   bands (ev):

   -77.9360 -77.9268 -44.0279 -43.9853 -43.9751 -43.9323 -43.8067 -43.7964
    -4.9547  -4.4875   3.8963   3.9813   4.3286   5.2655   5.3827   5.5405
     7.1839   7.5626   8.0327   8.0735   8.3157   8.4298   9.5247   9.7348
    10.0186  10.3499

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   1.0016   1.0334   1.0709   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.3750 0.1137 (  7611 PWs)   bands (ev):

   -77.9360 -77.9268 -44.0279 -43.9853 -43.9751 -43.9323 -43.8067 -43.7964
    -4.9240  -4.5141   3.6743   3.8261   4.6239   5.2423   5.4349   5.5905
     7.1728   7.5960   8.0256   8.0791   8.3144   8.4273   9.5669   9.7042
    10.1983  10.3677

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0007   1.0017   1.0330   1.0701   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.3750 0.2274 (  7606 PWs)   bands (ev):

   -77.9360 -77.9268 -44.0279 -43.9853 -43.9751 -43.9323 -43.8067 -43.7964
    -4.8440  -4.5862   3.4210   3.6178   4.9678   5.1966   5.4762   5.7006
     7.1538   7.6794   7.9839   8.0915   8.3120   8.4272   9.6614   9.7322
    10.3136  10.5798

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0021   1.0323   1.0701   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250 0.3750-0.3412 (  7620 PWs)   bands (ev):

   -77.9360 -77.9268 -44.0279 -43.9853 -43.9751 -43.9323 -43.8067 -43.7964
    -4.7745  -4.6517   3.3352   3.5203   5.1398   5.1641   5.4510   5.7605
     7.1457   7.7421   7.9368   8.0983   8.3109   8.4300   9.6863   9.7953
    10.3127  10.7374

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0024   1.0320   1.0709   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250-0.5000 0.0000 (  7640 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0090 -44.0090 -43.9517 -43.9517 -43.8015 -43.8015
    -4.6710  -4.6710   3.7413   3.7413   4.9205   4.9205   5.4715   5.4715
     7.4862   7.4862   7.9446   7.9446   8.2131   8.2131   9.5445   9.5445
    10.1446  10.1446

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0002   1.0115   1.0115   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250-0.5000 0.1137 (  7614 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0090 -44.0090 -43.9517 -43.9517 -43.8015 -43.8015
    -4.6663  -4.6663   3.5915   3.5915   5.0361   5.0361   5.5049   5.5049
     7.4891   7.4891   7.9410   7.9410   8.2162   8.2162   9.5823   9.5823
    10.2421  10.2421

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0119   1.0119   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250-0.5000 0.2274 (  7604 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0090 -44.0090 -43.9517 -43.9517 -43.8015 -43.8015
    -4.6567  -4.6567   3.3579   3.3579   5.1799   5.1799   5.5888   5.5888
     7.4992   7.4992   7.9294   7.9294   8.2214   8.2214   9.6676   9.6676
    10.4526  10.4526

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0127   1.0127   0.0000   0.0000
     0.0000   0.0000

          k = 0.1250-0.5000-0.3412 (  7608 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0090 -44.0090 -43.9517 -43.9517 -43.8015 -43.8015
    -4.6520  -4.6520   3.2600   3.2600   5.2249   5.2249   5.6366   5.6366
     7.5065   7.5065   7.9215   7.9215   8.2233   8.2233   9.7148   9.7148
    10.5668  10.5668

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0130   1.0130   0.0000   0.0000
     0.0000   0.0000

          k = 0.2500 0.2500 0.0000 (  7593 PWs)   bands (ev):

   -77.9379 -77.9249 -44.0475 -43.9873 -43.9730 -43.9124 -43.8089 -43.7942
    -5.0526  -4.3936   3.9408   4.1504   4.2126   5.3863   5.3933   5.5023
     6.9658   7.4685   7.9239   7.9979   8.4965   8.6104   9.7812   9.8124
     9.9638  10.0114

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0004   1.0833   1.0299   0.0000   0.0000
     0.0000   0.0000

          k = 0.2500 0.2500 0.1137 (  7608 PWs)   bands (ev):

   -77.9379 -77.9249 -44.0475 -43.9873 -43.9730 -43.9124 -43.8089 -43.7942
    -5.0130  -4.4356   3.8408   4.1179   4.2813   5.3129   5.3765   5.6175
     6.9476   7.5388   7.9422   8.0120   8.4963   8.6104   9.6735   9.6920
     9.9822  10.2362

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0833   1.0299   0.0000   0.0000
     0.0000   0.0000

          k = 0.2500 0.2500 0.2274 (  7608 PWs)   bands (ev):

   -77.9379 -77.9249 -44.0475 -43.9873 -43.9730 -43.9124 -43.8089 -43.7943
    -4.9079  -4.5456   3.6672   4.0735   4.4680   5.1021   5.3498   5.7937
     6.9174   7.7115   7.9827   8.0056   8.4956   8.6109   9.4404   9.6801
     9.9956  10.5793

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0005   1.0832   1.0294   0.0003   0.0000
     0.0000   0.0000

          k = 0.2500 0.2500-0.3412 (  7620 PWs)   bands (ev):

   -77.9379 -77.9249 -44.0475 -43.9873 -43.9730 -43.9124 -43.8089 -43.7943
    -4.8145  -4.6415   3.5927   4.0537   4.6466   4.9111   5.3370   5.8599
     6.9048   7.8591   7.9377   8.0055   8.4952   8.6115   9.3336   9.7118
     9.9997  10.7540

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0005   1.0832   1.0288   0.0020   0.0000
     0.0000   0.0000

          k = 0.2500 0.3750 0.0000 (  7616 PWs)   bands (ev):

   -77.9349 -77.9278 -44.0456 -44.0131 -43.9481 -43.9153 -43.8054 -43.7975
    -4.7869  -4.4169   3.6317   3.7451   4.6636   5.4623   5.4685   5.5049
     7.1883   7.2924   7.6711   7.7796   8.3609   8.5877   9.3555   9.5429
     9.8901   9.9511

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0478   1.0514   0.0014   0.0000
     0.0000   0.0000

          k = 0.2500 0.3750 0.1137 (  7600 PWs)   bands (ev):

   -77.9349 -77.9278 -44.0456 -44.0131 -43.9481 -43.9153 -43.8054 -43.7975
    -4.7621  -4.4379   3.5874   3.7649   4.5886   5.2992   5.5533   5.5944
     7.1463   7.3645   7.7019   7.8002   8.3608   8.5808   9.3465   9.4078
    10.0013  10.0831

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0477   1.0566   0.0016   0.0005
     0.0000   0.0000

          k = 0.2500 0.3750 0.2274 (  7597 PWs)   bands (ev):

   -77.9349 -77.9278 -44.0456 -44.0131 -43.9481 -43.9153 -43.8054 -43.7975
    -4.6976  -4.4950   3.4926   3.7926   4.5651   5.0689   5.5386   5.7442
     7.1061   7.4819   7.7678   7.8239   8.3603   8.5702   9.2038   9.3780
    10.0925  10.3769

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0476   1.0638   0.0157   0.0009
     0.0000   0.0000

          k = 0.2500 0.3750-0.3412 (  7608 PWs)   bands (ev):

   -77.9349 -77.9278 -44.0456 -44.0131 -43.9481 -43.9153 -43.8054 -43.7975
    -4.6412  -4.5477   3.4430   3.8003   4.6288   4.9195   5.5197   5.7940
     7.0936   7.5437   7.8122   7.8144   8.3599   8.5667   9.1281   9.3910
    10.1188  10.5269

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0474   1.0659   0.0428   0.0007
     0.0000   0.0000

          k = 0.2500-0.5000 0.0000 (  7610 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0335 -44.0335 -43.9279 -43.9279 -43.8014 -43.8014
    -4.5497  -4.5497   3.5198   3.5198   5.2020   5.2020   5.4985   5.4985
     7.3040   7.3041   7.6248   7.6248   8.4055   8.4055   9.2657   9.2657
     9.9269   9.9269

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0631   1.0631   0.0062   0.0062
     0.0000   0.0000

          k = 0.2500-0.5000 0.1137 (  7616 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0335 -44.0335 -43.9279 -43.9279 -43.8014 -43.8014
    -4.5464  -4.5464   3.5084   3.5084   5.0646   5.0646   5.5967   5.5967
     7.3011   7.3011   7.6605   7.6605   8.4033   8.4033   9.2196   9.2196
    10.0485  10.0485

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0623   1.0623   0.0125   0.0125
     0.0000   0.0000

          k = 0.2500-0.5000 0.2274 (  7584 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0335 -44.0335 -43.9279 -43.9279 -43.8014 -43.8014
    -4.5397  -4.5397   3.4804   3.4804   4.9133   4.9133   5.6718   5.6718
     7.3041   7.3041   7.7262   7.7262   8.3994   8.3994   9.1553   9.1553
    10.2368  10.2368

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0610   1.0610   0.0304   0.0304
     0.0000   0.0000

          k = 0.2500-0.5000-0.3412 (  7604 PWs)   bands (ev):

   -77.9314 -77.9314 -44.0335 -44.0335 -43.9279 -43.9279 -43.8014 -43.8014
    -4.5364  -4.5364   3.4639   3.4639   4.8631   4.8631   5.6855   5.6855
     7.3084   7.3084   7.7574   7.7574   8.3979   8.3979   9.1302   9.1302
    10.3076  10.3076

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0605   1.0605   0.0417   0.0417
     0.0000   0.0000

          k = 0.3750 0.3750 0.0000 (  7607 PWs)   bands (ev):

   -77.9333 -77.9294 -44.0535 -44.0359 -43.9260 -43.9082 -43.8035 -43.7992
    -4.5795  -4.3716   3.3530   3.4202   5.1298   5.4902   5.5293   5.6992
     7.2034   7.2737   7.3318   7.4695   8.3739   8.6647   9.0478   9.1935
     9.8214   9.8536

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0522   0.9530   0.1054   0.0182
     0.0000   0.0000

          k = 0.3750 0.3750 0.1137 (  7618 PWs)   bands (ev):

   -77.9333 -77.9294 -44.0535 -44.0359 -43.9260 -43.9082 -43.8035 -43.7992
    -4.5647  -4.3828   3.3816   3.5008   4.8821   5.3731   5.6325   5.6685
     7.1625   7.3251   7.3768   7.5183   8.3656   8.6644   9.0097   9.0774
     9.8986   9.9640

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0494   0.9535   0.1527   0.0771
     0.0000   0.0000

          k = 0.3750 0.3750 0.2274 (  7615 PWs)   bands (ev):

   -77.9333 -77.9294 -44.0535 -44.0359 -43.9260 -43.9082 -43.8035 -43.7992
    -4.5267  -4.4138   3.4488   3.7071   4.5632   5.0285   5.6057   5.7329
     7.1291   7.3930   7.4583   7.6041   8.3446   8.6641   8.9132   8.9369
     9.9937  10.1583

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0423   0.9542   0.3335   0.2811
     0.0000   0.0000

          k = 0.3750 0.3750-0.3412 (  7612 PWs)   bands (ev):

   -77.9333 -77.9294 -44.0535 -44.0359 -43.9260 -43.9082 -43.8034 -43.7992
    -4.4936  -4.4434   3.4902   3.8565   4.4269   4.8148   5.5777   5.7502
     7.1199   7.4232   7.4963   7.6435   8.3313   8.6640   8.8499   8.9014
    10.0267  10.2386

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0381   0.9542   0.4936   0.3613
     0.0000   0.0000

          k = 0.3750-0.5000 0.0000 (  7610 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0501 -44.0501 -43.9120 -43.9120 -43.8013 -43.8013
    -4.4208  -4.4208   3.2511   3.2511   5.5052   5.5052   5.5917   5.5917
     7.2446   7.2446   7.3168   7.3168   8.5126   8.5126   8.9282   8.9282
     9.8346   9.8346

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0828   1.0828   0.2998   0.2998
     0.0000   0.0000

          k = 0.3750-0.5000 0.1137 (  7620 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0501 -44.0501 -43.9120 -43.9120 -43.8013 -43.8013
    -4.4191  -4.4191   3.3157   3.3157   5.2455   5.2455   5.6767   5.6767
     7.2419   7.2419   7.3671   7.3671   8.4957   8.4957   8.8719   8.8719
     9.9175   9.9175

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0832   1.0832   0.4351   0.4351
     0.0000   0.0000

          k = 0.3750-0.5000 0.2274 (  7612 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0501 -44.0501 -43.9120 -43.9120 -43.8013 -43.8013
    -4.4156  -4.4156   3.4741   3.4741   4.8871   4.8871   5.6700   5.6700
     7.2408   7.2408   7.4588   7.4588   8.4510   8.4510   8.7911   8.7911
    10.0381  10.0381

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0767   1.0767   0.6554   0.6554
     0.0000   0.0000

          k = 0.3750-0.5000-0.3412 (  7596 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0501 -44.0501 -43.9120 -43.9120 -43.8013 -43.8012
    -4.4139  -4.4139   3.5792   3.5792   4.7038   4.7038   5.6507   5.6507
     7.2408   7.2408   7.5031   7.5031   8.4226   8.4226   8.7621   8.7621
    10.0822  10.0822

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0687   1.0687   0.7339   0.7339
     0.0000   0.0000

          k =-0.5000-0.5000 0.0000 (  7672 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0560 -44.0560 -43.9065 -43.9065 -43.8012 -43.8012
    -4.3649  -4.3649   3.1289   3.1289   5.5725   5.5725   5.7196   5.7196
     7.0929   7.0929   7.3819   7.3819   8.5529   8.5529   8.7023   8.7023
     9.8165   9.8165

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0728   1.0728   0.8792   0.8792
     0.0000   0.0000

          k =-0.5000-0.5000 0.1137 (  7632 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0559 -44.0559 -43.9065 -43.9065 -43.8012 -43.8012
    -4.3639  -4.3639   3.2110   3.2110   5.3814   5.3814   5.6874   5.6874
     7.1537   7.1537   7.3714   7.3714   8.4752   8.4752   8.7020   8.7020
     9.8846   9.8846

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0814   1.0814   0.8798   0.8798
     0.0000   0.0000

          k =-0.5000-0.5000 0.2274 (  7600 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0559 -44.0559 -43.9065 -43.9065 -43.8012 -43.8012
    -4.3619  -4.3619   3.4175   3.4175   4.9855   4.9855   5.6243   5.6243
     7.2527   7.2527   7.3526   7.3526   8.3488   8.3488   8.7014   8.7014
     9.9868   9.9868

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0437   1.0437   0.8811   0.8811
     0.0000   0.0000

          k =-0.5000-0.5000-0.3412 (  7584 PWs)   bands (ev):

   -77.9313 -77.9313 -44.0559 -44.0559 -43.9065 -43.9065 -43.8012 -43.8012
    -4.3609  -4.3609   3.5610   3.5610   4.7572   4.7572   5.5935   5.5935
     7.2955   7.2955   7.3442   7.3442   8.2950   8.2950   8.7011   8.7011
    10.0264  10.0264

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0277   1.0277   0.8817   0.8817
     0.0000   0.0000

     the Fermi energy is     8.8854 ev

!    total energy              =    -749.74416411 Ry
     Harris-Foulkes estimate   =    -749.74416411 Ry
     estimated scf accuracy    <          1.0E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -478.47965641 Ry
     hartree contribution      =     256.37208476 Ry
     xc contribution           =    -129.63060756 Ry
     ewald contribution        =    -242.52295811 Ry
     one-center paw contrib.   =    -155.48871009 Ry
     smearing contrib. (-TS)   =       0.00568330 Ry

     convergence has been achieved in  17 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.02897907
     atom    4 type  2   force =     0.00000000    0.00000000    0.02897907
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.31512043
     atom    4 type  2   force =     0.00000000    0.00000000    0.31512043
     The ionic contribution  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   17.80610822
     atom    4 type  2   force =     0.00000000   -0.00000000  -17.80610822
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000  -17.55586291
     atom    4 type  2   force =     0.00000000    0.00000000   17.55586291
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.03589601
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03589601
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000003
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00000003

     Total force =     0.040983     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -54.50
  -0.00040047   0.00000000   0.00000000        -58.91      0.00      0.00
   0.00000000  -0.00040047   0.00000000          0.00    -58.91      0.00
   0.00000000   0.00000000  -0.00031049          0.00      0.00    -45.67

     kinetic stress (kbar)  25710.57      0.00      0.00
                                0.00  25710.57      0.00
                                0.00      0.00  25744.60

     local   stress (kbar) -44292.34     -0.00      0.00
                               -0.00 -44292.34      0.00
                                0.00      0.00  73198.27

     nonloc. stress (kbar) -15194.77      0.00      0.00
                                0.00 -15194.77      0.00
                                0.00      0.00 -15017.24

     hartree stress (kbar)  41898.35     -0.00     -0.00
                               -0.00  41898.35     -0.00
                               -0.00     -0.00 -12348.70

     exc-cor stress (kbar)  12045.62     -0.00      0.00
                               -0.00  12045.62      0.00
                                0.00      0.00  12043.08

     corecor stress (kbar) -18862.18      0.00      0.00
                                0.00 -18862.18      0.00
                                0.00      0.00 -18871.82

     ewald   stress (kbar)  -1384.57     -0.00      0.00
                               -0.00  -1384.57      0.00
                                0.00      0.00 -64819.27

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     20.40      0.00      0.00
                                0.00     20.40     -0.00
                                0.00     -0.00     25.41



     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =    -749.7441641142 Ry

     new trust radius        =       0.0460035556 bohr
     new conv_thr            =            1.0E-12 Ry

     new unit-cell volume =    513.31519 a.u.^3 (    76.06546 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.727305997   0.000000000   0.000000000
   0.000000000   3.727305997   0.000000000
   0.000000000   0.000000000   5.475167581

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.863652999   1.863652999   0.000000000
Se       0.000000000   1.863652999   1.408327546
Se       1.863652999   0.000000000   4.066840035



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   42.75438, renormalised to   44.00000

     total cpu time spent up to now is      171.5 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.3

     total cpu time spent up to now is      175.2 secs

     total energy              =    -735.77257534 Ry
     Harris-Foulkes estimate   =    -763.40013419 Ry
     estimated scf accuracy    <      14.38795803 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.4

     total cpu time spent up to now is      178.4 secs

     total energy              =    -746.07406895 Ry
     Harris-Foulkes estimate   =    -789.98262294 Ry
     estimated scf accuracy    <     157.22180684 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.1

     total cpu time spent up to now is      181.6 secs

     total energy              =    -750.32074206 Ry
     Harris-Foulkes estimate   =    -753.89137024 Ry
     estimated scf accuracy    <      29.78570770 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is      184.3 secs

     total energy              =    -749.74463033 Ry
     Harris-Foulkes estimate   =    -750.91401140 Ry
     estimated scf accuracy    <      11.35624398 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.3

     total cpu time spent up to now is      187.1 secs

     total energy              =    -749.87267449 Ry
     Harris-Foulkes estimate   =    -750.03082434 Ry
     estimated scf accuracy    <       3.85858204 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.77E-03,  avg # of iterations =  1.2

     total cpu time spent up to now is      189.7 secs

     total energy              =    -749.85422956 Ry
     Harris-Foulkes estimate   =    -749.94636798 Ry
     estimated scf accuracy    <       2.65880423 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is      192.4 secs

     total energy              =    -749.79017298 Ry
     Harris-Foulkes estimate   =    -749.88549637 Ry
     estimated scf accuracy    <       1.77961555 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-03,  avg # of iterations =  1.4

     total cpu time spent up to now is      195.1 secs

     total energy              =    -749.79815854 Ry
     Harris-Foulkes estimate   =    -749.82218051 Ry
     estimated scf accuracy    <       1.01453606 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is      197.8 secs

     total energy              =    -749.78873571 Ry
     Harris-Foulkes estimate   =    -749.80791334 Ry
     estimated scf accuracy    <       0.78771755 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is      200.5 secs

     total energy              =    -749.66661977 Ry
     Harris-Foulkes estimate   =    -749.79585543 Ry
     estimated scf accuracy    <       0.60801088 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-03,  avg # of iterations =  2.7

     total cpu time spent up to now is      203.2 secs

     total energy              =    -749.73970205 Ry
     Harris-Foulkes estimate   =    -749.74029783 Ry
     estimated scf accuracy    <       0.00280341 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.37E-06,  avg # of iterations =  4.8

     total cpu time spent up to now is      206.5 secs

     total energy              =    -749.74907968 Ry
     Harris-Foulkes estimate   =    -749.74924851 Ry
     estimated scf accuracy    <       0.00116823 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-06,  avg # of iterations =  1.1

     total cpu time spent up to now is      209.1 secs

     total energy              =    -749.74901424 Ry
     Harris-Foulkes estimate   =    -749.74911969 Ry
     estimated scf accuracy    <       0.00079925 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      211.7 secs

     total energy              =    -749.74901695 Ry
     Harris-Foulkes estimate   =    -749.74904448 Ry
     estimated scf accuracy    <       0.00016897 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is      214.4 secs

     total energy              =    -749.74900050 Ry
     Harris-Foulkes estimate   =    -749.74902390 Ry
     estimated scf accuracy    <       0.00007142 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is      217.1 secs

     total energy              =    -749.74900592 Ry
     Harris-Foulkes estimate   =    -749.74900773 Ry
     estimated scf accuracy    <       0.00001458 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is      219.9 secs

     total energy              =    -749.74900719 Ry
     Harris-Foulkes estimate   =    -749.74900810 Ry
     estimated scf accuracy    <       0.00000563 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is      222.6 secs

     total energy              =    -749.74900730 Ry
     Harris-Foulkes estimate   =    -749.74900766 Ry
     estimated scf accuracy    <       0.00000488 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      225.2 secs

     total energy              =    -749.74900728 Ry
     Harris-Foulkes estimate   =    -749.74900770 Ry
     estimated scf accuracy    <       0.00000341 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.76E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      227.9 secs

     total energy              =    -749.74900739 Ry
     Harris-Foulkes estimate   =    -749.74900744 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.67E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is      230.9 secs

     total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900754 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.91E-12,  avg # of iterations =  3.5

     total cpu time spent up to now is      233.9 secs

     total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900753 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.56E-13,  avg # of iterations =  3.4

     total cpu time spent up to now is      236.9 secs

     total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900753 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration # 24     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.5 secs

     total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900753 Ry
     estimated scf accuracy    <          6.8E-12 Ry

     iteration # 25     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.9

     total cpu time spent up to now is      242.2 secs

     total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900753 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     iteration # 26     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      244.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.5689 -77.5389 -43.6777 -43.6777 -43.5424 -43.5424 -43.4383 -43.4049
    -5.4226  -4.1539   3.3257   5.1685   5.3987   5.3987   6.0510   6.0510
     6.6988   8.6263   8.6330   9.3955   9.4781   9.4781  10.0761  10.1682
    11.7459  11.7459

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0155   1.0167   0.1553   0.0666   0.0666   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1146 (  7587 PWs)   bands (ev):

   -77.5689 -77.5389 -43.6777 -43.6777 -43.5424 -43.5424 -43.4383 -43.4049
    -5.3591  -4.2449   3.4436   5.0574   5.3302   5.3302   6.1445   6.1445
     6.6992   8.6463   8.6714   9.3952   9.5059   9.5059   9.8527  10.1682
    11.5892  11.5892

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0193   1.0249   0.1557   0.0481   0.0481   0.0002   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2292 (  7608 PWs)   bands (ev):

   -77.5689 -77.5389 -43.6776 -43.6776 -43.5424 -43.5424 -43.4383 -43.4049
    -5.1899  -4.4680   3.7506   4.7572   5.2264   5.2264   6.2995   6.2995
     6.6999   8.6873   8.7275   9.3946   9.5751   9.5751   9.6114  10.1682
    11.2833  11.2833

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0289   1.0409   0.1566   0.0197   0.0197   0.0118   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3438 (  7616 PWs)   bands (ev):

   -77.5689 -77.5389 -43.6777 -43.6777 -43.5424 -43.5424 -43.4382 -43.4049
    -5.0472  -4.6370   4.0213   4.4869   5.1840   5.1840   6.3681   6.3681
     6.7002   8.7084   8.7395   9.3942   9.5564   9.6193   9.6193  10.1682
    11.1287  11.1287

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0349   1.0448   0.1571   0.0254   0.0105   0.0105   0.0000
     0.0000   0.0000

          k = 0.0000 0.1263 0.0000 (  7597 PWs)   bands (ev):

   -77.5678 -77.5400 -43.6730 -43.6725 -43.5481 -43.5476 -43.4369 -43.4061
    -5.3350  -4.1471   3.4684   5.1941   5.2272   5.4210   5.7205   6.0337
     6.7971   8.5968   8.6259   9.0162   9.2899   9.3707  10.1808  10.4022
    11.1131  11.6877

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0110   1.0154   1.0082   0.3589   0.1937   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1263 0.1146 (  7613 PWs)   bands (ev):

   -77.5678 -77.5401 -43.6730 -43.6725 -43.5481 -43.5476 -43.4369 -43.4061
    -5.2743  -4.2306   3.5583   4.9716   5.2639   5.3585   5.8483   6.1167
     6.7965   8.6084   8.6556   9.0361   9.2894   9.3882  10.1657  10.1976
    11.2324  11.5552

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0126   1.0212   0.9797   0.3600   0.1659   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1263 0.2292 (  7616 PWs)   bands (ev):

   -77.5678 -77.5401 -43.6730 -43.6725 -43.5481 -43.5476 -43.4369 -43.4061
    -5.1127  -4.4373   3.8016   4.6266   5.2317   5.2628   6.0420   6.2545
     6.7943   8.6410   8.6793   9.1184   9.2881   9.4276   9.9561  10.2463
    11.0832  11.2824

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0182   1.0269   0.8132   0.3633   0.1140   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1263-0.3438 (  7616 PWs)   bands (ev):

   -77.5678 -77.5401 -43.6730 -43.6725 -43.5481 -43.5476 -43.4369 -43.4061
    -4.9762  -4.5958   4.0421   4.3515   5.2119   5.2235   6.1245   6.3158
     6.7928   8.6650   8.6715   9.1810   9.2869   9.4497   9.9129  10.2842
    10.9351  11.1349

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0233   1.0249   0.6487   0.3661   0.0909   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2525 0.0000 (  7615 PWs)   bands (ev):

   -77.5645 -77.5433 -43.6596 -43.6579 -43.5640 -43.5623 -43.4332 -43.4096
    -5.0939  -4.1530   3.8764   4.7170   4.9241   5.4362   5.4889   5.9758
     7.0782   8.2983   8.5867   8.8305   8.9986   9.0474  10.2784  10.3449
    10.5406  11.5087

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0097   1.0746   1.0293   0.9614   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2525 0.1146 (  7597 PWs)   bands (ev):

   -77.5645 -77.5433 -43.6596 -43.6579 -43.5640 -43.5623 -43.4332 -43.4096
    -5.0424  -4.2149   3.8287   4.5432   5.0817   5.4419   5.5287   6.0331
     7.0749   8.3046   8.5850   8.8512   8.9979   9.0517  10.1564  10.3207
    10.8303  11.4327

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0095   1.0794   1.0300   0.9540   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2525 0.2292 (  7626 PWs)   bands (ev):

   -77.5645 -77.5433 -43.6596 -43.6579 -43.5640 -43.5623 -43.4332 -43.4096
    -4.9061  -4.3719   3.8177   4.2297   5.3181   5.3680   5.6749   6.1282
     7.0672   8.3434   8.5466   8.8935   8.9961   9.0607  10.1703  10.4314
    10.8973  11.2535

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0057   1.0832   1.0319   0.9379   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2525-0.3438 (  7616 PWs)   bands (ev):

   -77.5645 -77.5433 -43.6596 -43.6579 -43.5640 -43.5623 -43.4332 -43.4096
    -4.7911  -4.4972   3.9446   3.9692   5.3371   5.4113   5.7448   6.1701
     7.0629   8.3954   8.4922   8.9130   8.9949   9.0653  10.3149  10.5119
    10.7327  11.1382

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0005   1.0026   1.0811   1.0332   0.9292   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3788 0.0000 (  7612 PWs)   bands (ev):

   -77.5596 -77.5481 -43.6389 -43.6360 -43.5872 -43.5843 -43.4276 -43.4148
    -4.7647  -4.2361   4.2447   4.3015   4.4852   5.4494   5.5995   5.8722
     7.5055   8.1072   8.4808   8.5672   8.6466   8.6734  10.1307  10.2178
    10.5116  11.2134

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0022   1.0075   1.0193   1.0254   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3788 0.1146 (  7625 PWs)   bands (ev):

   -77.5596 -77.5481 -43.6389 -43.6360 -43.5872 -43.5843 -43.4276 -43.4148
    -4.7310  -4.2654   3.8919   4.0928   4.9556   5.5690   5.5732   5.8990
     7.5004   8.1173   8.4622   8.5658   8.6349   8.6746  10.1234  10.4741
    10.5609  11.1985

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0074   1.0170   1.0257   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3788 0.2292 (  7615 PWs)   bands (ev):

   -77.5596 -77.5481 -43.6389 -43.6360 -43.5872 -43.5843 -43.4276 -43.4148
    -4.6439  -4.3439   3.6097   3.7985   5.4356   5.5306   5.7239   5.9426
     7.4901   8.1548   8.3949   8.5632   8.6224   8.6740  10.3555  10.6807
    10.7716  11.1466

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0005   1.0072   1.0148   1.0255   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3788-0.3438 (  7600 PWs)   bands (ev):

   -77.5596 -77.5481 -43.6389 -43.6360 -43.5872 -43.5842 -43.4276 -43.4148
    -4.5722  -4.4114   3.5372   3.6507   5.5123   5.6946   5.7148   5.9614
     7.4849   8.1973   8.3322   8.5620   8.6207   8.6727  10.6713  10.7186
    10.7622  11.0985

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0070   1.0145   1.0252   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5051 0.0000 (  7614 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6136 -43.6136 -43.6101 -43.6101 -43.4212 -43.4212
    -4.4478  -4.4478   4.0607   4.0607   5.1010   5.1010   5.7368   5.7368
     8.0250   8.0250   8.2151   8.2151   8.5511   8.5511  10.0906  10.0906
    10.8509  10.8509

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5051 0.1146 (  7644 PWs)   bands (ev):

   -77.5539 -77.5539 -43.6136 -43.6136 -43.6101 -43.6101 -43.4212 -43.4212
    -4.4421  -4.4421   3.8399   3.8399   5.3399   5.3399   5.7351   5.7351
     8.0208   8.0208   8.2204   8.2204   8.5293   8.5293  10.2308  10.2308
    10.8810  10.8810

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0045   1.0045   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5051 0.2292 (  7610 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6136 -43.6136 -43.6101 -43.6101 -43.4212 -43.4211
    -4.4308  -4.4308   3.5371   3.5371   5.6776   5.6776   5.7315   5.7315
     8.0126   8.0126   8.2337   8.2337   8.4823   8.4823  10.5641  10.5641
    10.9425  10.9425

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0022   1.0022   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5051-0.3438 (  7632 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6136 -43.6136 -43.6101 -43.6101 -43.4212 -43.4212
    -4.4251  -4.4251   3.4172   3.4172   5.7298   5.7298   5.8143   5.8143
     8.0086   8.0086   8.2425   8.2425   8.4560   8.4560  10.7718  10.7718
    10.9740  10.9740

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0015   1.0015   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.1263 0.0000 (  7619 PWs)   bands (ev):

   -77.5667 -77.5411 -43.6805 -43.6560 -43.5652 -43.5405 -43.4357 -43.4072
    -5.2495  -4.1373   3.6088   4.9897   5.3024   5.4771   5.5025   5.9455
     6.8741   8.6076   8.6267   8.6287   9.2058   9.2451  10.1982  10.5530
    10.9942  11.2903

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0125   1.0155   1.0159   0.5802   0.4729   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.1263 0.1146 (  7608 PWs)   bands (ev):

   -77.5667 -77.5411 -43.6805 -43.6560 -43.5652 -43.5405 -43.4357 -43.4072
    -5.1916  -4.2142   3.6756   4.8337   5.3125   5.3345   5.6689   6.0422
     6.8722   8.5997   8.6404   8.7083   9.2045   9.2498  10.2128  10.2774
    11.1137  11.2721

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0114   1.0181   1.0349   0.5837   0.4605   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.1263 0.2292 (  7623 PWs)   bands (ev):

   -77.5667 -77.5411 -43.6805 -43.6560 -43.5652 -43.5405 -43.4357 -43.4072
    -5.0374  -4.4057   3.8661   4.5250   5.2327   5.2968   5.8197   6.2037
     6.8674   8.6058   8.6710   8.8619   9.2020   9.2602  10.0749  10.2625
    10.7657  11.3671

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0122   1.0248   1.0813   0.5908   0.4332   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.1263-0.3438 (  7606 PWs)   bands (ev):

   -77.5667 -77.5411 -43.6805 -43.6560 -43.5652 -43.5405 -43.4357 -43.4072
    -4.9071  -4.5545   4.0866   4.2585   5.1975   5.2835   5.8805   6.2735
     6.8643   8.6104   8.6880   8.9422   9.2006   9.2662  10.0461  10.3265
    10.5613  11.3077

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0129   1.0291   1.0720   0.5947   0.4178   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.2525 0.0000 (  7605 PWs)   bands (ev):

   -77.5637 -77.5441 -43.6780 -43.6327 -43.5898 -43.5442 -43.4322 -43.4104
    -5.0151  -4.1341   4.0083   4.5624   4.8434   5.4869   5.5522   5.8861
     7.1141   8.1408   8.5363   8.6144   8.9667   9.0084  10.1752  10.4727
    10.5247  11.0625

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0050   1.0135   1.0578   1.0180   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.2525 0.1146 (  7599 PWs)   bands (ev):

   -77.5637 -77.5441 -43.6780 -43.6327 -43.5898 -43.5442 -43.4322 -43.4104
    -4.9661  -4.1913   3.9502   4.4478   4.9697   5.4463   5.5720   5.9693
     7.1078   8.1777   8.5380   8.6433   8.9656   9.0103  10.1526  10.2583
    10.7887  11.0544

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0051   1.0186   1.0586   1.0156   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.2525 0.2292 (  7616 PWs)   bands (ev):

   -77.5637 -77.5441 -43.6780 -43.6327 -43.5898 -43.5442 -43.4322 -43.4104
    -4.8366  -4.3374   3.9037   4.2231   5.1819   5.3981   5.5621   6.1110
     7.0946   8.2816   8.5126   8.6980   8.9634   9.0135  10.1525  10.2467
    10.6193  11.2727

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0035   1.0319   1.0601   1.0117   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.2525-0.3438 (  7614 PWs)   bands (ev):

   -77.5637 -77.5441 -43.6780 -43.6327 -43.5898 -43.5442 -43.4322 -43.4104
    -4.7272  -4.4552   3.9390   4.0728   5.2661   5.4687   5.4689   6.1732
     7.0880   8.3862   8.4466   8.7230   8.9623   9.0147  10.2394  10.2422
    10.4897  11.3337

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0004   1.0013   1.0394   1.0608   1.0101   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.3788 0.0000 (  7621 PWs)   bands (ev):

   -77.5592 -77.5485 -43.6653 -43.6177 -43.6060 -43.5581 -43.4271 -43.4153
    -4.6975  -4.2023   4.1365   4.2328   4.6089   5.5469   5.6410   5.8206
     7.4815   7.8878   8.4067   8.4316   8.6679   8.7885   9.9597  10.1802
    10.4835  10.8399

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0010   1.0240   1.0616   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.3788 0.1146 (  7611 PWs)   bands (ev):

   -77.5592 -77.5485 -43.6653 -43.6177 -43.6060 -43.5581 -43.4271 -43.4153
    -4.6657  -4.2298   3.9295   4.0684   4.8979   5.5073   5.7066   5.8726
     7.4705   7.9222   8.3979   8.4365   8.6661   8.7861  10.0050  10.1501
    10.6696  10.8592

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0005   1.0011   1.0236   1.0607   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.3788 0.2292 (  7606 PWs)   bands (ev):

   -77.5591 -77.5485 -43.6653 -43.6177 -43.6060 -43.5581 -43.4271 -43.4153
    -4.5836  -4.3035   3.6763   3.8604   5.2355   5.4560   5.7537   5.9845
     7.4516   8.0086   8.3506   8.4476   8.6634   8.7865  10.1078  10.1835
    10.7924  11.0766

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0013   1.0230   1.0609   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263 0.3788-0.3438 (  7620 PWs)   bands (ev):

   -77.5592 -77.5485 -43.6653 -43.6177 -43.6060 -43.5581 -43.4271 -43.4153
    -4.5158  -4.3672   3.5903   3.7625   5.3992   5.4236   5.7362   6.0434
     7.4436   8.0728   8.3004   8.4539   8.6622   8.7897  10.1368  10.2513
    10.7912  11.2408

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0014   1.0227   1.0620   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263-0.5051 0.0000 (  7640 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6442 -43.6442 -43.5799 -43.5799 -43.4211 -43.4211
    -4.3964  -4.3964   3.9823   3.9823   5.2134   5.2134   5.7387   5.7387
     7.7947   7.7947   8.3084   8.3084   8.5606   8.5606   9.9782   9.9782
    10.6208  10.6208

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0069   1.0069   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263-0.5051 0.1146 (  7614 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6442 -43.6442 -43.5799 -43.5799 -43.4211 -43.4211
    -4.3914  -4.3914   3.8353   3.8353   5.3185   5.3185   5.7780   5.7780
     7.7985   7.7985   8.3021   8.3021   8.5639   8.5639  10.0212  10.0212
    10.7214  10.7214

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0072   1.0072   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263-0.5051 0.2292 (  7604 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6442 -43.6442 -43.5799 -43.5799 -43.4211 -43.4211
    -4.3812  -4.3812   3.6028   3.6028   5.4467   5.4467   5.8727   5.8727
     7.8108   7.8108   8.2855   8.2855   8.5689   8.5689  10.1163  10.1163
    10.9398  10.9398

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0077   1.0077   0.0000   0.0000
     0.0000   0.0000

          k = 0.1263-0.5051-0.3438 (  7608 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6442 -43.6442 -43.5799 -43.5799 -43.4211 -43.4211
    -4.3760  -4.3760   3.5047   3.5047   5.4864   5.4864   5.9243   5.9243
     7.8194   7.8194   8.2750   8.2750   8.5707   8.5707  10.1683  10.1683
    11.0585  11.0585

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0079   1.0079   0.0000   0.0000
     0.0000   0.0000

          k = 0.2525 0.2525 0.0000 (  7593 PWs)   bands (ev):

   -77.5613 -77.5463 -43.6874 -43.6200 -43.6037 -43.5358 -43.4295 -43.4128
    -4.8012  -4.1030   4.1844   4.4183   4.4709   5.6485   5.6566   5.8051
     7.2523   7.8027   8.2622   8.3746   8.8586   8.9832  10.2250  10.2585
    10.4157  10.4879

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0004   1.0808   1.0445   0.0000   0.0000
     0.0000   0.0000

          k = 0.2525 0.2525 0.1146 (  7608 PWs)   bands (ev):

   -77.5613 -77.5463 -43.6874 -43.6200 -43.6037 -43.5358 -43.4295 -43.4128
    -4.7604  -4.1466   4.0921   4.3759   4.5395   5.5769   5.6453   5.9157
     7.2341   7.8758   8.2817   8.3894   8.8584   8.9832  10.1135  10.1376
    10.4335  10.7152

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0005   1.0807   1.0445   0.0000   0.0000
     0.0000   0.0000

          k = 0.2525 0.2525 0.2292 (  7608 PWs)   bands (ev):

   -77.5613 -77.5463 -43.6874 -43.6200 -43.6037 -43.5358 -43.4295 -43.4128
    -4.6531  -4.2595   3.9236   4.3227   4.7249   5.3688   5.6270   6.0856
     7.2038   8.0570   8.3248   8.3809   8.8578   8.9837   9.8685  10.1288
    10.4464  11.0695

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0004   1.0806   1.0440   0.0001   0.0000
     0.0000   0.0000

          k = 0.2525 0.2525-0.3438 (  7620 PWs)   bands (ev):

   -77.5614 -77.5463 -43.6874 -43.6200 -43.6037 -43.5358 -43.4295 -43.4128
    -4.5622  -4.3532   3.8497   4.3008   4.8972   5.1849   5.6177   6.1487
     7.1913   8.2088   8.3112   8.3490   8.8574   8.9844   9.7561  10.1642
    10.4505  11.2515

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0002   1.0806   1.0434   0.0011   0.0000
     0.0000   0.0000

          k = 0.2525 0.3788 0.0000 (  7616 PWs)   bands (ev):

   -77.5579 -77.5497 -43.6853 -43.6489 -43.5758 -43.5390 -43.4255 -43.4165
    -4.5192  -4.1265   3.8637   3.9883   4.9574   5.7329   5.7604   5.8003
     7.4816   7.5972   8.0070   8.1415   8.7160   8.9572   9.7743   9.9715
    10.3416  10.4152

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0372   1.0641   0.0008   0.0000
     0.0000   0.0000

          k = 0.2525 0.3788 0.1146 (  7600 PWs)   bands (ev):

   -77.5579 -77.5497 -43.6853 -43.6489 -43.5758 -43.5390 -43.4255 -43.4165
    -4.4935  -4.1483   3.8228   4.0083   4.8719   5.5746   5.8417   5.8932
     7.4401   7.6727   8.0393   8.1615   8.7158   8.9503   9.7666   9.8309
    10.4571  10.5496

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0372   1.0680   0.0009   0.0002
     0.0000   0.0000

          k = 0.2525 0.3788 0.2292 (  7597 PWs)   bands (ev):

   -77.5579 -77.5497 -43.6853 -43.6489 -43.5758 -43.5390 -43.4255 -43.4165
    -4.4271  -4.2068   3.7335   4.0372   4.8323   5.3414   5.8361   6.0407
     7.4005   7.7990   8.1092   8.1817   8.7153   8.9395   9.6179   9.8027
    10.5512  10.8521

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0370   1.0732   0.0107   0.0004
     0.0000   0.0000

          k = 0.2525 0.3788-0.3438 (  7608 PWs)   bands (ev):

   -77.5579 -77.5497 -43.6853 -43.6489 -43.5758 -43.5390 -43.4255 -43.4165
    -4.3718  -4.2582   3.6862   4.0457   4.8857   5.1949   5.8198   6.0893
     7.3885   7.8660   8.1562   8.1689   8.7148   8.9359   9.5386   9.8182
    10.5780  11.0073

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0369   1.0746   0.0321   0.0003
     0.0000   0.0000

          k = 0.2525-0.5051 0.0000 (  7610 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6719 -43.6719 -43.5531 -43.5531 -43.4210 -43.4210
    -4.2671  -4.2671   3.7534   3.7534   5.5119   5.5119   5.7752   5.7752
     7.5963   7.5963   7.9725   7.9725   8.7637   8.7637   9.6802   9.6802
    10.3838  10.3838

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0530   1.0530   0.0040   0.0040
     0.0000   0.0000

          k = 0.2525-0.5051 0.1146 (  7616 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6719 -43.6719 -43.5531 -43.5531 -43.4210 -43.4210
    -4.2636  -4.2636   3.7432   3.7432   5.3547   5.3547   5.8907   5.8907
     7.5963   7.5963   8.0073   8.0073   8.7614   8.7615   9.6328   9.6328
    10.5091  10.5091

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0522   1.0522   0.0085   0.0085
     0.0000   0.0000

          k = 0.2525-0.5051 0.2292 (  7584 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6719 -43.6719 -43.5531 -43.5531 -43.4209 -43.4209
    -4.2564  -4.2564   3.7177   3.7177   5.1882   5.1882   5.9749   5.9749
     7.6046   7.6046   8.0723   8.0723   8.7577   8.7577   9.5672   9.5672
    10.7035  10.7035

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0509   1.0509   0.0220   0.0220
     0.0000   0.0000

          k = 0.2525-0.5051-0.3438 (  7604 PWs)   bands (ev):

   -77.5538 -77.5538 -43.6719 -43.6719 -43.5531 -43.5531 -43.4210 -43.4210
    -4.2528  -4.2528   3.7025   3.7025   5.1324   5.1324   5.9909   5.9909
     7.6115   7.6115   8.1033   8.1033   8.7561   8.7561   9.5419   9.5419
    10.7764  10.7764

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0504   1.0504   0.0307   0.0307
     0.0000   0.0000

          k = 0.3788 0.3788 0.0000 (  7607 PWs)   bands (ev):

   -77.5560 -77.5516 -43.6942 -43.6746 -43.5510 -43.5311 -43.4233 -43.4184
    -4.2983  -4.0773   3.5798   3.6532   5.4440   5.7811   5.8083   6.0259
     7.4886   7.5690   7.6487   7.8048   8.7309   9.0398   9.4446   9.6007
    10.2672  10.3060

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0419   0.9739   0.0958   0.0138
     0.0000   0.0000

          k = 0.3788 0.3788 0.1146 (  7618 PWs)   bands (ev):

   -77.5560 -77.5516 -43.6942 -43.6746 -43.5510 -43.5311 -43.4233 -43.4184
    -4.2830  -4.0890   3.6086   3.7335   5.1787   5.6530   5.9400   5.9914
     7.4528   7.6227   7.6953   7.8541   8.7220   9.0395   9.4054   9.4792
    10.3465  10.4191

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0391   0.9743   0.1416   0.0657
     0.0000   0.0000

          k = 0.3788 0.3788 0.2292 (  7615 PWs)   bands (ev):

   -77.5560 -77.5516 -43.6942 -43.6746 -43.5510 -43.5311 -43.4233 -43.4184
    -4.2437  -4.1208   3.6763   3.9369   4.8484   5.3120   5.9273   6.0434
     7.4236   7.7026   7.7804   7.9401   8.6995   9.0392   9.3061   9.3307
    10.4445  10.6184

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0323   0.9749   0.3213   0.2680
     0.0000   0.0000

          k = 0.3788 0.3788-0.3438 (  7612 PWs)   bands (ev):

   -77.5560 -77.5516 -43.6942 -43.6745 -43.5510 -43.5311 -43.4233 -43.4184
    -4.2111  -4.1497   3.7177   4.0811   4.7086   5.1037   5.8976   6.0611
     7.4161   7.7399   7.8204   7.9789   8.6853   9.0392   9.2390   9.2945
    10.4784  10.7007

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0284   0.9749   0.4894   0.3479
     0.0000   0.0000

          k = 0.3788-0.5051 0.0000 (  7610 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6905 -43.6905 -43.5353 -43.5353 -43.4208 -43.4208
    -4.1292  -4.1292   3.4777   3.4777   5.8066   5.8066   5.9087   5.9087
     7.5600   7.5600   7.6048   7.6048   8.8780   8.8780   9.3201   9.3201
    10.2820  10.2820

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0830   1.0830   0.2903   0.2903
     0.0000   0.0000

          k = 0.3788-0.5051 0.1146 (  7620 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6905 -43.6905 -43.5354 -43.5354 -43.4208 -43.4208
    -4.1274  -4.1274   3.5419   3.5419   5.5398   5.5398   5.9993   5.9993
     7.5427   7.5427   7.6750   7.6750   8.8603   8.8603   9.2609   9.2609
    10.3671  10.3671

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0810   1.0810   0.4314   0.4314
     0.0000   0.0000

          k = 0.3788-0.5051 0.2292 (  7612 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6905 -43.6905 -43.5353 -43.5353 -43.4208 -43.4208
    -4.1238  -4.1238   3.6985   3.6985   5.1754   5.1754   5.9960   5.9960
     7.5408   7.5408   7.7789   7.7789   8.8136   8.8136   9.1754   9.1754
    10.4912  10.4912

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0697   1.0697   0.6642   0.6642
     0.0000   0.0000

          k = 0.3788-0.5051-0.3438 (  7596 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6905 -43.6905 -43.5353 -43.5353 -43.4208 -43.4208
    -4.1220  -4.1220   3.8009   3.8009   4.9922   4.9922   5.9769   5.9769
     7.5426   7.5426   7.8272   7.8272   8.7837   8.7837   9.1445   9.1445
    10.5367  10.5367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0599   1.0599   0.7471   0.7471
     0.0000   0.0000

          k =-0.5051-0.5051 0.0000 (  7672 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6971 -43.6971 -43.5292 -43.5292 -43.4208 -43.4208
    -4.0692  -4.0692   3.3524   3.3524   5.8572   5.8572   6.0709   6.0709
     7.4015   7.4015   7.6584   7.6584   8.9233   8.9233   9.0793   9.0793
    10.2616  10.2616

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0788   1.0788   0.9014   0.9014
     0.0000   0.0000

          k =-0.5051-0.5051 0.1146 (  7632 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6971 -43.6971 -43.5291 -43.5291 -43.4208 -43.4208
    -4.0682  -4.0682   3.4340   3.4340   5.6668   5.6668   6.0353   6.0353
     7.4641   7.4641   7.6541   7.6541   8.8413   8.8413   9.0790   9.0790
    10.3317  10.3317

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0773   1.0773   0.9020   0.9020
     0.0000   0.0000

          k =-0.5051-0.5051 0.2292 (  7600 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6971 -43.6971 -43.5291 -43.5291 -43.4208 -43.4208
    -4.0662  -4.0662   3.6372   3.6372   5.2743   5.2743   5.9662   5.9662
     7.5672   7.5672   7.6463   7.6463   8.7069   8.7069   9.0784   9.0784
    10.4370  10.4370

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0345   1.0345   0.9032   0.9032
     0.0000   0.0000

          k =-0.5051-0.5051-0.3438 (  7584 PWs)   bands (ev):

   -77.5537 -77.5537 -43.6970 -43.6970 -43.5291 -43.5291 -43.4208 -43.4208
    -4.0653  -4.0653   3.7757   3.7757   5.0510   5.0510   5.9326   5.9326
     7.6120   7.6120   7.6428   7.6428   8.6492   8.6492   9.0781   9.0781
    10.4779  10.4779

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0198   1.0198   0.9038   0.9038
     0.0000   0.0000

     the Fermi energy is     9.2729 ev

!    total energy              =    -749.74900753 Ry
     Harris-Foulkes estimate   =    -749.74900753 Ry
     estimated scf accuracy    <          4.8E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -477.74551444 Ry
     hartree contribution      =     256.59833750 Ry
     xc contribution           =    -129.72677837 Ry
     ewald contribution        =    -243.38999721 Ry
     one-center paw contrib.   =    -155.49046248 Ry
     smearing contrib. (-TS)   =       0.00540747 Ry

     convergence has been achieved in  26 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00792253
     atom    4 type  2   force =     0.00000000    0.00000000    0.00792253
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.29495862
     atom    4 type  2   force =     0.00000000    0.00000000    0.29495862
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000   -0.00000000   18.38581064
     atom    4 type  2   force =     0.00000000    0.00000000  -18.38581064
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000  -18.13250564
     atom    4 type  2   force =    -0.00000000   -0.00000000   18.13250564
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03373115
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.03373115
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   -0.00000006
     atom    4 type  2   force =    -0.00000000    0.00000000    0.00000006

     Total force =     0.011204     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -19.31
  -0.00015613   0.00000000   0.00000000        -22.97      0.00      0.00
   0.00000000  -0.00015613   0.00000000          0.00    -22.97      0.00
   0.00000000   0.00000000  -0.00008158          0.00      0.00    -12.00

     kinetic stress (kbar)  26586.50      0.00      0.00
                                0.00  26586.50      0.00
                                0.00      0.00  26621.48

     local   stress (kbar) -46520.01     -0.00     -0.00
                               -0.00 -46520.01      0.00
                               -0.00      0.00  77406.70

     nonloc. stress (kbar) -15735.42      0.00      0.00
                                0.00 -15735.42      0.00
                                0.00      0.00 -15536.85

     hartree stress (kbar)  43539.49     -0.00      0.00
                               -0.00  43539.49     -0.00
                                0.00     -0.00 -13543.44

     exc-cor stress (kbar)  12379.93     -0.00      0.00
                               -0.00  12379.93     -0.00
                                0.00     -0.00  12376.63

     corecor stress (kbar) -19396.88      0.00     -0.00
                                0.00 -19396.88      0.00
                               -0.00      0.00 -19407.31

     ewald   stress (kbar)   -897.40      0.00     -0.00
                                0.00   -897.40     -0.00
                               -0.00     -0.00 -67955.52

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     20.82      0.00     -0.00
                                0.00     20.82      0.00
                               -0.00      0.00     26.30



     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =    -749.7441641142 Ry
     enthalpy new            =    -749.7490075341 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0267244450 bohr
     new conv_thr            =            7.9E-14 Ry

     new unit-cell volume =    505.71212 a.u.^3 (    74.93880 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.705323264   0.000000000   0.000000000
   0.000000000   3.705323264   0.000000000
   0.000000000   0.000000000   5.458264151

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.852661632   1.852661632   0.000000000
Se       0.000000000   1.852661632   1.397679831
Se       1.852661632   0.000000000   4.060584320



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   43.33850, renormalised to   44.00000

     total cpu time spent up to now is      311.4 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is      314.9 secs

     total energy              =    -745.31823861 Ry
     Harris-Foulkes estimate   =    -756.63158048 Ry
     estimated scf accuracy    <       4.54870778 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.3

     total cpu time spent up to now is      318.1 secs

     total energy              =    -744.80491681 Ry
     Harris-Foulkes estimate   =    -766.04248127 Ry
     estimated scf accuracy    <      97.01287797 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.5

     total cpu time spent up to now is      321.1 secs

     total energy              =    -749.79507685 Ry
     Harris-Foulkes estimate   =    -750.51552190 Ry
     estimated scf accuracy    <       6.61096030 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.2

     total cpu time spent up to now is      323.8 secs

     total energy              =    -749.71960266 Ry
     Harris-Foulkes estimate   =    -749.97869561 Ry
     estimated scf accuracy    <       3.18764489 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.24E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is      326.5 secs

     total energy              =    -749.78389544 Ry
     Harris-Foulkes estimate   =    -749.82063673 Ry
     estimated scf accuracy    <       1.29923961 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      329.1 secs

     total energy              =    -749.73149051 Ry
     Harris-Foulkes estimate   =    -749.80677614 Ry
     estimated scf accuracy    <       1.00449715 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-03,  avg # of iterations =  1.2

     total cpu time spent up to now is      331.8 secs

     total energy              =    -749.74933238 Ry
     Harris-Foulkes estimate   =    -749.75715971 Ry
     estimated scf accuracy    <       0.43279920 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.84E-04,  avg # of iterations =  1.7

     total cpu time spent up to now is      334.5 secs

     total energy              =    -749.74601793 Ry
     Harris-Foulkes estimate   =    -749.76473805 Ry
     estimated scf accuracy    <       0.34571482 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.86E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is      337.2 secs

     total energy              =    -749.75268066 Ry
     Harris-Foulkes estimate   =    -749.75432934 Ry
     estimated scf accuracy    <       0.18069561 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.11E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is      339.8 secs

     total energy              =    -749.72971855 Ry
     Harris-Foulkes estimate   =    -749.75761412 Ry
     estimated scf accuracy    <       0.15619172 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-04,  avg # of iterations =  2.1

     total cpu time spent up to now is      342.6 secs

     total energy              =    -749.74483318 Ry
     Harris-Foulkes estimate   =    -749.74481581 Ry
     estimated scf accuracy    <       0.00163452 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-06,  avg # of iterations =  4.9

     total cpu time spent up to now is      345.8 secs

     total energy              =    -749.74963451 Ry
     Harris-Foulkes estimate   =    -749.74966595 Ry
     estimated scf accuracy    <       0.00032382 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.36E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is      348.5 secs

     total energy              =    -749.74958636 Ry
     Harris-Foulkes estimate   =    -749.74964324 Ry
     estimated scf accuracy    <       0.00024214 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      351.1 secs

     total energy              =    -749.74961434 Ry
     Harris-Foulkes estimate   =    -749.74961642 Ry
     estimated scf accuracy    <       0.00003723 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.46E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is      353.9 secs

     total energy              =    -749.74961575 Ry
     Harris-Foulkes estimate   =    -749.74962344 Ry
     estimated scf accuracy    <       0.00013049 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      356.5 secs

     total energy              =    -749.74961297 Ry
     Harris-Foulkes estimate   =    -749.74961729 Ry
     estimated scf accuracy    <       0.00007028 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.46E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is      359.2 secs

     total energy              =    -749.74961162 Ry
     Harris-Foulkes estimate   =    -749.74961553 Ry
     estimated scf accuracy    <       0.00003064 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.96E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      361.8 secs

     total energy              =    -749.74961219 Ry
     Harris-Foulkes estimate   =    -749.74961251 Ry
     estimated scf accuracy    <       0.00001078 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      364.4 secs

     total energy              =    -749.74961009 Ry
     Harris-Foulkes estimate   =    -749.74961242 Ry
     estimated scf accuracy    <       0.00001348 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      367.2 secs

     total energy              =    -749.74960897 Ry
     Harris-Foulkes estimate   =    -749.74961049 Ry
     estimated scf accuracy    <       0.00000666 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      370.0 secs

     total energy              =    -749.74960983 Ry
     Harris-Foulkes estimate   =    -749.74960989 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is      373.0 secs

     total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960991 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-11,  avg # of iterations =  3.1

     total cpu time spent up to now is      375.8 secs

     total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960990 Ry
     estimated scf accuracy    <          9.3E-10 Ry

     iteration # 24     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-12,  avg # of iterations =  2.6

     total cpu time spent up to now is      378.8 secs

     total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960990 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration # 25     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is      381.8 secs

     total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960990 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     iteration # 26     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      384.4 secs

     total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960990 Ry
     estimated scf accuracy    <          2.6E-13 Ry

     iteration # 27     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      387.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3657 -77.3331 -43.4813 -43.4813 -43.3371 -43.3371 -43.2358 -43.1998
    -5.3011  -3.9978   3.4580   5.2878   5.5348   5.5348   6.2289   6.2289
     6.8421   8.8199   8.8322   9.6134   9.6968   9.6968  10.3318  10.4091
    12.0351  12.0351

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0124   1.0143   0.1485   0.0624   0.0624   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1150 (  7587 PWs)   bands (ev):

   -77.3657 -77.3331 -43.4813 -43.4813 -43.3371 -43.3371 -43.2358 -43.1998
    -5.2370  -4.0906   3.5755   5.1823   5.4684   5.4684   6.3204   6.3204
     6.8424   8.8402   8.8753   9.6131   9.7251   9.7251  10.1005  10.4091
    11.8745  11.8745

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0156   1.0227   0.1489   0.0447   0.0447   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2299 (  7608 PWs)   bands (ev):

   -77.3657 -77.3331 -43.4813 -43.4813 -43.3371 -43.3371 -43.2358 -43.1998
    -5.0668  -4.3167   3.8778   4.8967   5.3663   5.3663   6.4738   6.4738
     6.8431   8.8819   8.9442   9.6124   9.7949   9.7949   9.8400  10.4091
    11.5624  11.5624

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0243   1.0420   0.1498   0.0180   0.0180   0.0093   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3449 (  7616 PWs)   bands (ev):

   -77.3657 -77.3331 -43.4814 -43.4814 -43.3371 -43.3371 -43.2358 -43.1998
    -4.9261  -4.4848   4.1329   4.6468   5.3241   5.3241   6.5422   6.5422
     6.8435   8.9033   8.9638   9.6121   9.7746   9.8393   9.8393  10.4091
    11.4054  11.4054

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0298   1.0486   0.1502   0.0237   0.0094   0.0094   0.0000
     0.0000   0.0000

          k = 0.0000 0.1270 0.0000 (  7597 PWs)   bands (ev):

   -77.3644 -77.3343 -43.4764 -43.4759 -43.3431 -43.3426 -43.2343 -43.2011
    -5.2108  -3.9903   3.6031   5.3301   5.3499   5.5579   5.8927   6.2095
     6.9430   8.7908   8.8258   9.2288   9.5046   9.5857  10.4232  10.6576
    11.3867  11.9759

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0086   1.0133   1.0087   0.3549   0.1904   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1270 0.1150 (  7613 PWs)   bands (ev):

   -77.3644 -77.3343 -43.4764 -43.4759 -43.3431 -43.3426 -43.2343 -43.2011
    -5.1495  -4.0755   3.6926   5.1065   5.3955   5.4974   6.0176   6.2905
     6.9424   8.8021   8.8609   9.2471   9.5041   9.6035  10.4133  10.4404
    11.5055  11.8402

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0100   1.0196   0.9828   0.3560   0.1626   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1270 0.2299 (  7616 PWs)   bands (ev):

   -77.3644 -77.3343 -43.4764 -43.4759 -43.3431 -43.3426 -43.2343 -43.2011
    -4.9868  -4.2850   3.9323   4.7693   5.3688   5.4032   6.2102   6.4269
     6.9402   8.8357   8.8935   9.3261   9.5027   9.6432  10.1919  10.4899
    11.3510  11.5617

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0149   1.0271   0.8261   0.3594   0.1111   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1270-0.3449 (  7616 PWs)   bands (ev):

   -77.3644 -77.3344 -43.4764 -43.4759 -43.3431 -43.3426 -43.2344 -43.2011
    -4.8521  -4.4427   4.1576   4.5116   5.3509   5.3641   6.2927   6.4880
     6.9386   8.8587   8.8905   9.3883   9.5016   9.6655  10.1442  10.5281
    11.1995  11.4118

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0191   1.0264   0.6646   0.3622   0.0882   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2540 0.0000 (  7615 PWs)   bands (ev):

   -77.3609 -77.3378 -43.4622 -43.4603 -43.3602 -43.3583 -43.2303 -43.2048
    -4.9624  -3.9950   4.0177   4.8519   5.0751   5.5764   5.6286   6.1458
     7.2315   8.4907   8.7876   9.0321   9.2043   9.2526  10.5260  10.5939
    10.7921  11.7933

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0083   1.0714   1.0369   0.9743   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2540 0.1150 (  7597 PWs)   bands (ev):

   -77.3609 -77.3378 -43.4622 -43.4603 -43.3602 -43.3583 -43.2303 -43.2048
    -4.9102  -4.0580   3.9699   4.6794   5.2313   5.5831   5.6718   6.2016
     7.2281   8.4957   8.7877   9.0523   9.2036   9.2569  10.3971  10.5691
    11.0899  11.7154

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0083   1.0768   1.0376   0.9672   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2540 0.2299 (  7626 PWs)   bands (ev):

   -77.3609 -77.3378 -43.4622 -43.4603 -43.3602 -43.3583 -43.2303 -43.2048
    -4.7727  -4.2172   3.9586   4.3675   5.4642   5.5104   5.8252   6.2954
     7.2204   8.5329   8.7505   9.0945   9.2018   9.2660  10.4097  10.6816
    11.1572  11.5323

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0050   1.0832   1.0393   0.9518   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2540-0.3449 (  7616 PWs)   bands (ev):

   -77.3609 -77.3378 -43.4622 -43.4603 -43.3602 -43.3583 -43.2303 -43.2048
    -4.6589  -4.3419   4.0957   4.0975   5.4798   5.5549   5.8992   6.3370
     7.2161   8.5821   8.6977   9.1141   9.2006   9.2707  10.5590  10.7629
    10.9870  11.4152

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0003   1.0023   1.0827   1.0405   0.9434   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3810 0.0000 (  7612 PWs)   bands (ev):

   -77.3555 -77.3431 -43.4402 -43.4369 -43.3850 -43.3817 -43.2243 -43.2105
    -4.6230  -4.0789   4.3802   4.4428   4.6329   5.5995   5.7445   6.0338
     7.6697   8.2927   8.6785   8.7590   8.8422   8.8703  10.3692  10.4553
    10.7679  11.4908

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0017   1.0057   1.0160   1.0216   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3810 0.1150 (  7625 PWs)   bands (ev):

   -77.3555 -77.3431 -43.4402 -43.4369 -43.3850 -43.3817 -43.2243 -43.2105
    -4.5887  -4.1087   4.0348   4.2271   5.1046   5.7175   5.7190   6.0598
     7.6646   8.3020   8.6592   8.7577   8.8297   8.8707  10.3594  10.7218
    10.8181  11.4754

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0056   1.0139   1.0217   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3810 0.2299 (  7615 PWs)   bands (ev):

   -77.3555 -77.3431 -43.4402 -43.4369 -43.3850 -43.3817 -43.2243 -43.2105
    -4.5005  -4.1882   3.7513   3.9335   5.5854   5.6771   5.8717   6.1026
     7.6543   8.3381   8.5891   8.7551   8.8165   8.8690  10.5992  10.9399
    11.0284  11.4224

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0004   1.0054   1.0119   1.0213   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3810-0.3449 (  7600 PWs)   bands (ev):

   -77.3555 -77.3431 -43.4402 -43.4369 -43.3850 -43.3817 -43.2243 -43.2105
    -4.4291  -4.2553   3.6799   3.7842   5.6590   5.8444   5.8628   6.1212
     7.6490   8.3795   8.5250   8.7539   8.8146   8.8670  10.9263  10.9728
    11.0225  11.3736

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0053   1.0116   1.0209   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5081 0.0000 (  7614 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4131 -43.4131 -43.4093 -43.4093 -43.2173 -43.2173
    -4.2963  -4.2963   4.1954   4.1954   5.2563   5.2563   5.8895   5.8895
     8.2025   8.2025   8.4006   8.4006   8.7469   8.7469  10.3244  10.3244
    11.1180  11.1180

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0048   1.0048   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5081 0.1150 (  7644 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4132 -43.4132 -43.4093 -43.4093 -43.2173 -43.2173
    -4.2905  -4.2905   3.9761   3.9761   5.4929   5.4929   5.8877   5.8877
     8.1983   8.1983   8.4057   8.4057   8.7232   8.7232  10.4698  10.4698
    11.1486  11.1486

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0034   1.0034   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5081 0.2299 (  7610 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4131 -43.4131 -43.4093 -43.4093 -43.2173 -43.2173
    -4.2788  -4.2788   3.6733   3.6733   5.8291   5.8291   5.8841   5.8841
     8.1902   8.1902   8.4187   8.4187   8.6727   8.6727  10.8145  10.8145
    11.2113  11.2113

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0016   1.0016   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000-0.5081-0.3449 (  7632 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4132 -43.4132 -43.4093 -43.4093 -43.2173 -43.2173
    -4.2729  -4.2729   3.5532   3.5532   5.8824   5.8824   5.9654   5.9654
     8.1862   8.1862   8.4274   8.4274   8.6448   8.6448  11.0288  11.0288
    11.2434  11.2434

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0010   1.0010   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.1270 0.0000 (  7619 PWs)   bands (ev):

   -77.3633 -77.3355 -43.4844 -43.4583 -43.3615 -43.3350 -43.2330 -43.2023
    -5.1228  -3.9797   3.7458   5.1241   5.4281   5.6167   5.6701   6.1202
     7.0219   8.8080   8.8199   8.8337   9.4180   9.4567  10.4413  10.8095
    11.2685  11.5593

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0107   1.0124   1.0145   0.5825   0.4768   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.1270 0.1150 (  7608 PWs)   bands (ev):

   -77.3633 -77.3355 -43.4844 -43.4583 -43.3615 -43.3350 -43.2330 -43.2023
    -5.0642  -4.0581   3.8124   4.9699   5.4419   5.4819   5.8289   6.2152
     7.0200   8.8075   8.8339   8.9085   9.4167   9.4614  10.4562  10.5266
    11.3778  11.5504

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0106   1.0146   1.0312   0.5861   0.4641   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.1270 0.2299 (  7623 PWs)   bands (ev):

   -77.3633 -77.3355 -43.4844 -43.4583 -43.3615 -43.3350 -43.2330 -43.2023
    -4.9089  -4.2523   4.0004   4.6665   5.3778   5.4325   5.9829   6.3743
     7.0151   8.8188   8.8650   9.0624   9.4141   9.4719  10.3142  10.5069
    11.0216  11.6466

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0122   1.0204   1.0791   0.5934   0.4365   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.1270-0.3449 (  7606 PWs)   bands (ev):

   -77.3633 -77.3355 -43.4844 -43.4583 -43.3614 -43.3350 -43.2330 -43.2023
    -4.7801  -4.4004   4.2055   4.4167   5.3415   5.4219   6.0449   6.4432
     7.0120   8.8256   8.8824   9.1432   9.4127   9.4779  10.2822  10.5717
    10.8132  11.5854

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0132   1.0244   1.0767   0.5973   0.4210   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.2540 0.0000 (  7605 PWs)   bands (ev):

   -77.3600 -77.3387 -43.4818 -43.4334 -43.3878 -43.3389 -43.2293 -43.2057
    -4.8811  -3.9750   4.1524   4.6950   4.9968   5.6251   5.6952   6.0563
     7.2680   8.3300   8.7369   8.8087   9.1716   9.2133  10.4184  10.7237
    10.7760  11.3299

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0042   1.0108   1.0633   1.0273   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.2540 0.1150 (  7599 PWs)   bands (ev):

   -77.3600 -77.3387 -43.4818 -43.4334 -43.3878 -43.3389 -43.2292 -43.2057
    -4.8315  -4.0334   4.0944   4.5813   5.1234   5.5866   5.7151   6.1381
     7.2616   8.3666   8.7388   8.8386   9.1705   9.2154  10.3942  10.5021
    11.0440  11.3250

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0043   1.0154   1.0639   1.0250   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.2540 0.2299 (  7616 PWs)   bands (ev):

   -77.3600 -77.3387 -43.4818 -43.4334 -43.3878 -43.3389 -43.2293 -43.2057
    -4.7008  -4.1816   4.0488   4.3572   5.3341   5.5418   5.7081   6.2777
     7.2484   8.4709   8.7137   8.8943   9.1682   9.2185  10.3915  10.4906
    10.8718  11.5477

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0030   1.0274   1.0653   1.0215   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.2540-0.3449 (  7614 PWs)   bands (ev):

   -77.3600 -77.3387 -43.4818 -43.4334 -43.3878 -43.3389 -43.2293 -43.2057
    -4.5924  -4.2988   4.0898   4.2019   5.4129   5.6136   5.6214   6.3387
     7.2416   8.5728   8.6507   8.9195   9.1671   9.2196  10.4807  10.4853
    10.7400  11.6095

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0003   1.0011   1.0344   1.0659   1.0201   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.3810 0.0000 (  7621 PWs)   bands (ev):

   -77.3551 -77.3435 -43.4683 -43.4175 -43.4050 -43.3538 -43.2237 -43.2110
    -4.5535  -4.0438   4.2704   4.3740   4.7596   5.6997   5.7884   5.9824
     7.6442   8.0643   8.6044   8.6248   8.8633   8.9862  10.1945  10.4160
    10.7351  11.1036

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0005   1.0007   1.0201   1.0563   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.3810 0.1150 (  7611 PWs)   bands (ev):

   -77.3550 -77.3435 -43.4683 -43.4175 -43.4050 -43.3538 -43.2237 -43.2110
    -4.5212  -4.0718   4.0712   4.2030   5.0482   5.6555   5.8571   6.0348
     7.6332   8.0988   8.5946   8.6292   8.8615   8.9837  10.2399  10.3888
    10.9243  11.1236

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0004   1.0008   1.0197   1.0554   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.3810 0.2299 (  7606 PWs)   bands (ev):

   -77.3550 -77.3435 -43.4684 -43.4175 -43.4050 -43.3538 -43.2237 -43.2110
    -4.4380  -4.1465   3.8180   3.9955   5.3852   5.6029   5.9055   6.1464
     7.6144   8.1859   8.5446   8.6392   8.8586   8.9841  10.3453  10.4268
    11.0515  11.3449

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0009   1.0191   1.0556   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270 0.3810-0.3449 (  7620 PWs)   bands (ev):

   -77.3550 -77.3435 -43.4684 -43.4175 -43.4050 -43.3538 -43.2237 -43.2110
    -4.3705  -4.2098   3.7320   3.8977   5.5471   5.5709   5.8900   6.2044
     7.6064   8.2505   8.4927   8.6451   8.8574   8.9873  10.3773  10.4964
    11.0506  11.5131

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0010   1.0189   1.0567   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270-0.5081 0.0000 (  7640 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4458 -43.4458 -43.3771 -43.3771 -43.2173 -43.2173
    -4.2431  -4.2431   4.1165   4.1165   5.3718   5.3718   5.8923   5.8923
     7.9639   7.9639   8.5026   8.5026   8.7523   8.7523  10.2092  10.2092
    10.8779  10.8779

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0052   1.0052   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270-0.5081 0.1150 (  7614 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4458 -43.4458 -43.3770 -43.3770 -43.2173 -43.2173
    -4.2379  -4.2379   3.9707   3.9707   5.4733   5.4733   5.9332   5.9332
     7.9681   7.9682   8.4948   8.4948   8.7556   8.7556  10.2555  10.2555
    10.9802  10.9802

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0054   1.0054   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270-0.5081 0.2299 (  7604 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4458 -43.4458 -43.3770 -43.3770 -43.2173 -43.2173
    -4.2274  -4.2274   3.7390   3.7390   5.5970   5.5970   6.0304   6.0304
     7.9813   7.9813   8.4751   8.4751   8.7606   8.7606  10.3567  10.3567
    11.2034  11.2034

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0058   1.0058   0.0000   0.0000
     0.0000   0.0000

          k = 0.1270-0.5081-0.3449 (  7608 PWs)   bands (ev):

   -77.3493 -77.3493 -43.4458 -43.4458 -43.3770 -43.3770 -43.2173 -43.2173
    -4.2221  -4.2221   3.6409   3.6409   5.6355   5.6355   6.0826   6.0826
     7.9904   7.9904   8.4631   8.4631   8.7623   8.7623  10.4115  10.4115
    11.3255  11.3255

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0059   1.0059   0.0000   0.0000
     0.0000   0.0000

          k = 0.2540 0.2540 0.0000 (  7593 PWs)   bands (ev):

   -77.3574 -77.3411 -43.4919 -43.4201 -43.4024 -43.3300 -43.2263 -43.2083
    -4.6605  -3.9418   4.3208   4.5628   4.6198   5.7928   5.8046   5.9746
     7.4088   7.9810   8.4459   8.5727   9.0601   9.1881  10.4667  10.5033
    10.6558  10.7425

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0003   1.0786   1.0515   0.0000   0.0000
     0.0000   0.0000

          k = 0.2540 0.2540 0.1150 (  7608 PWs)   bands (ev):

   -77.3574 -77.3411 -43.4919 -43.4201 -43.4024 -43.3300 -43.2263 -43.2083
    -4.6191  -3.9863   4.2326   4.5162   4.6883   5.7255   5.7920   6.0838
     7.3906   8.0549   8.4658   8.5879   9.0599   9.1881  10.3497  10.3777
    10.6792  10.9736

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0004   1.0786   1.0515   0.0000   0.0000
     0.0000   0.0000

          k = 0.2540 0.2540 0.2299 (  7608 PWs)   bands (ev):

   -77.3574 -77.3411 -43.4919 -43.4201 -43.4024 -43.3300 -43.2263 -43.2083
    -4.5105  -4.1009   4.0671   4.4599   4.8730   5.5190   5.7773   6.2514
     7.3600   8.2393   8.5098   8.5786   9.0593   9.1887  10.0968  10.3689
    10.6950  11.3353

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0003   1.0784   1.0510   0.0001   0.0000
     0.0000   0.0000

          k = 0.2540 0.2540-0.3449 (  7620 PWs)   bands (ev):

   -77.3574 -77.3411 -43.4919 -43.4201 -43.4024 -43.3300 -43.2263 -43.2083
    -4.4202  -4.1942   3.9937   4.4375   5.0430   5.3377   5.7694   6.3133
     7.3474   8.3927   8.5086   8.5345   9.0589   9.1894   9.9814  10.4058
    10.6997  11.5218

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0783   1.0504   0.0008   0.0000
     0.0000   0.0000

          k = 0.2540 0.3810 0.0000 (  7616 PWs)   bands (ev):

   -77.3537 -77.3448 -43.4897 -43.4509 -43.3726 -43.3334 -43.2221 -43.2123
    -4.3693  -3.9647   3.9950   4.1274   5.1154   5.8852   5.9204   5.9646
     7.6422   7.7619   8.1875   8.3331   8.9128   9.1607  10.0022  10.2000
    10.5878  10.6648

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0324   1.0694   0.0006   0.0000
     0.0000   0.0000

          k = 0.2540 0.3810 0.1150 (  7600 PWs)   bands (ev):

   -77.3537 -77.3448 -43.4897 -43.4509 -43.3726 -43.3334 -43.2220 -43.2123
    -4.3431  -3.9869   3.9557   4.1469   5.0265   5.7284   5.9997   6.0598
     7.6006   7.8389   8.2203   8.3526   8.9126   9.1537   9.9939  10.0583
    10.7059  10.8016

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0324   1.0727   0.0007   0.0002
     0.0000   0.0000

          k = 0.2540 0.3810 0.2299 (  7597 PWs)   bands (ev):

   -77.3536 -77.3448 -43.4897 -43.4509 -43.3726 -43.3334 -43.2220 -43.2123
    -4.2757  -4.0464   3.8693   4.1754   4.9816   5.4943   5.9975   6.2066
     7.5609   7.9688   8.2915   8.3709   8.9121   9.1426   9.8398  10.0333
    10.8031  11.1111

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0322   1.0769   0.0094   0.0003
     0.0000   0.0000

          k = 0.2540 0.3810-0.3449 (  7608 PWs)   bands (ev):

   -77.3536 -77.3448 -43.4897 -43.4509 -43.3726 -43.3334 -43.2220 -43.2123
    -4.2206  -4.0975   3.8231   4.1839   5.0312   5.3490   5.9822   6.2549
     7.5490   8.0380   8.3393   8.3566   8.9117   9.1389   9.7589  10.0499
    10.8309  11.2707

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0321   1.0780   0.0292   0.0002
     0.0000   0.0000

          k = 0.2540-0.5081 0.0000 (  7610 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4754 -43.4754 -43.3484 -43.3484 -43.2171 -43.2171
    -4.1091  -4.1091   3.8859   3.8859   5.6791   5.6791   5.9311   5.9311
     7.7567   7.7567   8.1573   8.1573   8.9616   8.9616   9.9029   9.9029
    10.6313  10.6313

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0478   1.0478   0.0034   0.0034
     0.0000   0.0000

          k = 0.2540-0.5081 0.1150 (  7616 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4754 -43.4754 -43.3484 -43.3484 -43.2171 -43.2171
    -4.1054  -4.1054   3.8761   3.8761   5.5143   5.5143   6.0534   6.0534
     7.7576   7.7576   8.1916   8.1916   8.9593   8.9593   9.8555   9.8555
    10.7594  10.7594

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0471   1.0471   0.0074   0.0074
     0.0000   0.0000

          k = 0.2540-0.5081 0.2299 (  7584 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4754 -43.4754 -43.3484 -43.3484 -43.2171 -43.2171
    -4.0981  -4.0981   3.8516   3.8516   5.3420   5.3420   6.1414   6.1414
     7.7678   7.7678   8.2558   8.2558   8.9554   8.9555   9.7898   9.7898
    10.9590  10.9590

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0458   1.0458   0.0193   0.0193
     0.0000   0.0000

          k = 0.2540-0.5081-0.3449 (  7604 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4754 -43.4754 -43.3484 -43.3484 -43.2171 -43.2171
    -4.0944  -4.0944   3.8370   3.8370   5.2839   5.2839   6.1585   6.1585
     7.7757   7.7757   8.2866   8.2866   8.9539   8.9539   9.7646   9.7646
    11.0342  11.0342

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0452   1.0452   0.0271   0.0271
     0.0000   0.0000

          k = 0.3810 0.3810 0.0000 (  7607 PWs)   bands (ev):

   -77.3516 -77.3468 -43.4993 -43.4783 -43.3462 -43.3249 -43.2197 -43.2144
    -4.1408  -3.9128   3.7092   3.7872   5.6125   5.9422   5.9643   6.2029
     7.6435   7.7300   7.8184   7.9839   8.9276   9.2461   9.6606   9.8193
    10.5115  10.5510

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0368   0.9844   0.0928   0.0127
     0.0000   0.0000

          k = 0.3810 0.3810 0.1150 (  7618 PWs)   bands (ev):

   -77.3516 -77.3468 -43.4993 -43.4783 -43.3462 -43.3249 -43.2197 -43.2144
    -4.1251  -3.9247   3.7382   3.8673   5.3401   5.8091   6.1078   6.1677
     7.6103   7.7840   7.8658   8.0332   8.9185   9.2458   9.6210   9.6955
    10.5929  10.6666

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0340   0.9849   0.1381   0.0634
     0.0000   0.0000

          k = 0.3810 0.3810 0.2299 (  7615 PWs)   bands (ev):

   -77.3516 -77.3468 -43.4993 -43.4783 -43.3462 -43.3249 -43.2197 -43.2144
    -4.0852  -3.9572   3.8063   4.0695   5.0050   5.4693   6.1017   6.2150
     7.5829   7.8681   7.9522   8.1188   8.8955   9.2454   9.5185   9.5457
    10.6938  10.8711

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0277   0.9854   0.3226   0.2640
     0.0000   0.0000

          k = 0.3810 0.3810-0.3449 (  7612 PWs)   bands (ev):

   -77.3516 -77.3468 -43.4993 -43.4783 -43.3462 -43.3249 -43.2196 -43.2144
    -4.0526  -3.9860   3.8478   4.2116   4.8636   5.2632   6.0713   6.2334
     7.5761   7.9081   7.9929   8.1572   8.8809   9.2454   9.4499   9.5093
    10.7288  10.9560

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0240   0.9853   0.4951   0.3438
     0.0000   0.0000

          k = 0.3810-0.5081 0.0000 (  7610 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4953 -43.4953 -43.3295 -43.3295 -43.2170 -43.2170
    -3.9659  -3.9659   3.6076   3.6076   5.9690   5.9690   6.0840   6.0840
     7.7256   7.7256   7.7658   7.7658   9.0787   9.0787   9.5323   9.5323
    10.5263  10.5263

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0818   1.0818   0.2921   0.2921
     0.0000   0.0000

          k = 0.3810-0.5081 0.1150 (  7620 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4953 -43.4953 -43.3295 -43.3295 -43.2170 -43.2170
    -3.9640  -3.9640   3.6717   3.6717   5.7015   5.7015   6.1751   6.1751
     7.7039   7.7039   7.8421   7.8421   9.0605   9.0605   9.4720   9.4720
    10.6137  10.6137

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0787   1.0787   0.4362   0.4362
     0.0000   0.0000

          k = 0.3810-0.5081 0.2299 (  7612 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4953 -43.4953 -43.3295 -43.3295 -43.2170 -43.2170
    -3.9604  -3.9604   3.8275   3.8275   5.3346   5.3346   6.1739   6.1739
     7.7019   7.7019   7.9498   7.9498   9.0128   9.0128   9.3850   9.3850
    10.7414  10.7414

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0653   1.0653   0.6735   0.6735
     0.0000   0.0000

          k = 0.3810-0.5081-0.3449 (  7596 PWs)   bands (ev):

   -77.3492 -77.3492 -43.4953 -43.4953 -43.3295 -43.3295 -43.2170 -43.2169
    -3.9585  -3.9585   3.9288   3.9288   5.1513   5.1513   6.1554   6.1554
     7.7043   7.7043   7.9994   7.9994   8.9824   8.9824   9.3536   9.3536
    10.7884  10.7884

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0550   1.0550   0.7574   0.7574
     0.0000   0.0000

          k =-0.5081-0.5081 0.0000 (  7672 PWs)   bands (ev):

   -77.3492 -77.3492 -43.5024 -43.5024 -43.3229 -43.3229 -43.2169 -43.2169
    -3.9035  -3.9035   3.4808   3.4808   6.0160   6.0160   6.2583   6.2583
     7.5659   7.5659   7.8123   7.8123   9.1230   9.1230   9.2866   9.2866
    10.5056  10.5056

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0816   1.0816   0.9130   0.9130
     0.0000   0.0000

          k =-0.5081-0.5081 0.1150 (  7632 PWs)   bands (ev):

   -77.3492 -77.3492 -43.5024 -43.5024 -43.3228 -43.3228 -43.2169 -43.2169
    -3.9025  -3.9025   3.5622   3.5622   5.8255   5.8255   6.2220   6.2220
     7.6294   7.6294   7.8098   7.8098   9.0393   9.0393   9.2863   9.2863
    10.5776  10.5776

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0735   1.0735   0.9136   0.9136
     0.0000   0.0000

          k =-0.5081-0.5081 0.2299 (  7600 PWs)   bands (ev):

   -77.3492 -77.3492 -43.5024 -43.5024 -43.3228 -43.3228 -43.2169 -43.2169
    -3.9005  -3.9005   3.7640   3.7640   5.4339   5.4339   6.1518   6.1518
     7.7339   7.7339   7.8054   7.8054   8.9021   8.9021   9.2858   9.2858
    10.6861  10.6861

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0294   1.0294   0.9147   0.9147
     0.0000   0.0000

          k =-0.5081-0.5081-0.3449 (  7584 PWs)   bands (ev):

   -77.3492 -77.3492 -43.5024 -43.5024 -43.3228 -43.3228 -43.2169 -43.2169
    -3.8996  -3.8996   3.9004   3.9004   5.2125   5.2125   6.1177   6.1177
     7.7794   7.7794   7.8034   7.8034   8.8431   8.8431   9.2855   9.2855
    10.7284  10.7284

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0161   1.0161   0.9153   0.9153
     0.0000   0.0000

     the Fermi energy is     9.4859 ev

!    total energy              =    -749.74960990 Ry
     Harris-Foulkes estimate   =    -749.74960990 Ry
     estimated scf accuracy    <          5.8E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -477.63901760 Ry
     hartree contribution      =     256.86842828 Ry
     xc contribution           =    -129.77768733 Ry
     ewald contribution        =    -243.71510568 Ry
     one-center paw contrib.   =    -155.49141309 Ry
     smearing contrib. (-TS)   =       0.00518553 Ry

     convergence has been achieved in  27 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00326029
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00326029
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28381805
     atom    4 type  2   force =     0.00000000    0.00000000    0.28381805
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.72264658
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.72264658
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000  -18.46810525
     atom    4 type  2   force =     0.00000000    0.00000000   18.46810525
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03253694
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03253694
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.00000007
     atom    4 type  2   force =     0.00000000   -0.00000000   -0.00000007

     Total force =     0.004611     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.93
  -0.00001170  -0.00000000   0.00000000         -1.72     -0.00      0.00
  -0.00000000  -0.00001170   0.00000000         -0.00     -1.72      0.00
   0.00000000   0.00000000   0.00004232          0.00      0.00      6.23

     kinetic stress (kbar)  27069.88     -0.00      0.00
                               -0.00  27069.88      0.00
                                0.00      0.00  27099.85

     local   stress (kbar) -47850.16     -0.00     -0.00
                               -0.00 -47850.16     -0.00
                               -0.00     -0.00  79851.88

     nonloc. stress (kbar) -16033.23     -0.00      0.00
                               -0.00 -16033.23      0.00
                                0.00      0.00 -15823.04

     hartree stress (kbar)  44496.01     -0.00      0.00
                               -0.00  44496.01     -0.00
                                0.00     -0.00 -14272.34

     exc-cor stress (kbar)  12562.44     -0.00      0.00
                               -0.00  12562.44      0.00
                                0.00      0.00  12558.83

     corecor stress (kbar) -19688.94      0.00      0.00
                                0.00 -19688.94      0.00
                                0.00      0.00 -19699.73

     ewald   stress (kbar)   -578.78      0.00     -0.00
                                0.00   -578.78      0.00
                               -0.00      0.00 -69735.97

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.06     -0.00      0.00
                               -0.00     21.06     -0.00
                                0.00     -0.00     26.76



     number of scf cycles    =   3
     number of bfgs steps    =   2

     enthalpy old            =    -749.7490075341 Ry
     enthalpy new            =    -749.7496099009 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0041951916 bohr
     new conv_thr            =            3.3E-14 Ry

     new unit-cell volume =    505.84760 a.u.^3 (    74.95888 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.704092445  -0.000000000   0.000000000
  -0.000000000   3.704092445   0.000000000
   0.000000000   0.000000000   5.463355404

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.852046222   1.852046222   0.000000000
Se      -0.000000000   1.852046222   1.400491154
Se       1.852046222  -0.000000000   4.062864251



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   44.01178, renormalised to   44.00000

     total cpu time spent up to now is      467.4 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      470.4 secs

     total energy              =    -749.74847270 Ry
     Harris-Foulkes estimate   =    -749.63439512 Ry
     estimated scf accuracy    <       0.00120503 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is      473.4 secs

     total energy              =    -749.74625043 Ry
     Harris-Foulkes estimate   =    -749.75470215 Ry
     estimated scf accuracy    <       0.04918155 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is      476.4 secs

     total energy              =    -749.74964682 Ry
     Harris-Foulkes estimate   =    -749.74971516 Ry
     estimated scf accuracy    <       0.00081866 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      479.0 secs

     total energy              =    -749.74961657 Ry
     Harris-Foulkes estimate   =    -749.74966745 Ry
     estimated scf accuracy    <       0.00032616 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.41E-07,  avg # of iterations =  2.4

     total cpu time spent up to now is      481.7 secs

     total energy              =    -749.74964371 Ry
     Harris-Foulkes estimate   =    -749.74964383 Ry
     estimated scf accuracy    <       0.00000934 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-08,  avg # of iterations =  3.7

     total cpu time spent up to now is      484.7 secs

     total energy              =    -749.74964820 Ry
     Harris-Foulkes estimate   =    -749.74964800 Ry
     estimated scf accuracy    <       0.00000771 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      487.3 secs

     total energy              =    -749.74964879 Ry
     Harris-Foulkes estimate   =    -749.74964834 Ry
     estimated scf accuracy    <       0.00000897 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      490.0 secs

     total energy              =    -749.74964699 Ry
     Harris-Foulkes estimate   =    -749.74964885 Ry
     estimated scf accuracy    <       0.00001392 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  1.1

     total cpu time spent up to now is      492.6 secs

     total energy              =    -749.74964710 Ry
     Harris-Foulkes estimate   =    -749.74964749 Ry
     estimated scf accuracy    <       0.00000236 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.37E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      495.3 secs

     total energy              =    -749.74964725 Ry
     Harris-Foulkes estimate   =    -749.74964727 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is      498.1 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-11,  avg # of iterations =  3.9

     total cpu time spent up to now is      501.0 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          7.5E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      503.6 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.41E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      506.3 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          5.5E-10 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-12,  avg # of iterations =  2.9

     total cpu time spent up to now is      509.0 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      512.0 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          6.5E-12 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      514.6 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      517.3 secs

     total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          2.8E-13 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      519.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3698 -77.3371 -43.4845 -43.4845 -43.3398 -43.3398 -43.2416 -43.2054
    -5.3002  -3.9997   3.4527   5.2874   5.5366   5.5366   6.2350   6.2350
     6.8410   8.8159   8.8193   9.6146   9.6938   9.6938  10.3162  10.4094
    12.0252  12.0252

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0120   1.0125   0.1443   0.0633   0.0633   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1149 (  7587 PWs)   bands (ev):

   -77.3698 -77.3371 -43.4845 -43.4845 -43.3398 -43.3398 -43.2416 -43.2055
    -5.2361  -4.0925   3.5709   5.1813   5.4703   5.4703   6.3265   6.3265
     6.8413   8.8361   8.8628   9.6143   9.7220   9.7220  10.0846  10.4094
    11.8645  11.8645

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0152   1.0203   0.1447   0.0454   0.0454   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2297 (  7608 PWs)   bands (ev):

   -77.3698 -77.3371 -43.4845 -43.4845 -43.3398 -43.3398 -43.2416 -43.2055
    -5.0657  -4.3190   3.8752   4.8942   5.3682   5.3682   6.4803   6.4803
     6.8420   8.8776   8.9336   9.6137   9.7920   9.7920   9.8215  10.4094
    11.5518  11.5518

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0236   1.0392   0.1456   0.0183   0.0183   0.0120   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3446 (  7616 PWs)   bands (ev):

   -77.3698 -77.3372 -43.4845 -43.4845 -43.3398 -43.3398 -43.2415 -43.2055
    -4.9242  -4.4879   4.1332   4.6416   5.3261   5.3261   6.5489   6.5489
     6.8423   8.8988   8.9547   9.6133   9.7541   9.8366   9.8366  10.4094
    11.3945  11.3945

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0290   1.0461   0.1461   0.0304   0.0096   0.0096   0.0000
     0.0000   0.0000

          k = 0.0000 0.1271 0.0000 (  7597 PWs)   bands (ev):

   -77.3686 -77.3384 -43.4795 -43.4790 -43.3459 -43.3453 -43.2401 -43.2068
    -5.2100  -3.9920   3.5979   5.3313   5.3494   5.5600   5.8969   6.2156
     6.9418   8.7873   8.8134   9.2225   9.5059   9.5835  10.4219  10.6472
    11.3765  11.9664

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0085   1.0117   1.0144   0.3477   0.1911   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1271 0.1149 (  7613 PWs)   bands (ev):

   -77.3686 -77.3384 -43.4795 -43.4790 -43.3459 -43.3453 -43.2401 -43.2068
    -5.1486  -4.0772   3.6883   5.1067   5.3954   5.4995   6.0220   6.2967
     6.9412   8.7980   8.8493   9.2401   9.5054   9.6014  10.4031  10.4390
    11.4948  11.8304

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0097   1.0176   0.9907   0.3489   0.1632   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1271 0.2297 (  7616 PWs)   bands (ev):

   -77.3686 -77.3384 -43.4795 -43.4790 -43.3459 -43.3453 -43.2401 -43.2068
    -4.9857  -4.2870   3.9300   4.7686   5.3681   5.4054   6.2152   6.4334
     6.9390   8.8313   8.8834   9.3176   9.5040   9.6413  10.1804  10.4884
    11.3404  11.5514

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0144   1.0251   0.8420   0.3522   0.1112   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1271-0.3446 (  7616 PWs)   bands (ev):

   -77.3686 -77.3384 -43.4795 -43.4790 -43.3459 -43.3453 -43.2401 -43.2068
    -4.8503  -4.4455   4.1578   4.5088   5.3500   5.3663   6.2980   6.4946
     6.9374   8.8539   8.8812   9.3797   9.5028   9.6637  10.1312  10.5267
    11.1891  11.4011

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0185   1.0245   0.6834   0.3550   0.0882   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2541 0.0000 (  7615 PWs)   bands (ev):

   -77.3650 -77.3419 -43.4652 -43.4633 -43.3630 -43.3610 -43.2360 -43.2105
    -4.9615  -3.9961   4.0130   4.8516   5.0758   5.5757   5.6316   6.1519
     7.2302   8.4864   8.7766   9.0282   9.2055   9.2513  10.5220  10.5863
    10.7817  11.7844

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0074   1.0707   1.0339   0.9735   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2541 0.1149 (  7597 PWs)   bands (ev):

   -77.3650 -77.3419 -43.4652 -43.4633 -43.3630 -43.3610 -43.2360 -43.2105
    -4.9094  -4.0592   3.9665   4.6790   5.2309   5.5860   5.6715   6.2078
     7.2268   8.4910   8.7772   9.0483   9.2048   9.2557  10.3879  10.5650
    11.0803  11.7064

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0074   1.0763   1.0346   0.9663   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2541 0.2297 (  7626 PWs)   bands (ev):

   -77.3650 -77.3419 -43.4652 -43.4633 -43.3630 -43.3610 -43.2360 -43.2105
    -4.7717  -4.2187   3.9571   4.3672   5.4614   5.5134   5.8265   6.3017
     7.2192   8.5271   8.7409   9.0905   9.2030   9.2649  10.3986  10.6775
    11.1472  11.5227

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0045   1.0831   1.0364   0.9506   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2541-0.3446 (  7616 PWs)   bands (ev):

   -77.3650 -77.3419 -43.4652 -43.4633 -43.3630 -43.3610 -43.2360 -43.2105
    -4.6573  -4.3440   4.0957   4.0965   5.4827   5.5511   5.9016   6.3434
     7.2149   8.5758   8.6886   9.1102   9.2018   9.2697  10.5463  10.7591
    10.9775  11.4051

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0003   1.0021   1.0829   1.0376   0.9421   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3812 0.0000 (  7612 PWs)   bands (ev):

   -77.3596 -77.3471 -43.4432 -43.4399 -43.3878 -43.3846 -43.2300 -43.2162
    -4.6223  -4.0792   4.3790   4.4416   4.6284   5.5973   5.7485   6.0396
     7.6683   8.2899   8.6717   8.7579   8.8411   8.8669  10.3611  10.4453
    10.7620  11.4828

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0057   1.0161   1.0212   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3812 0.1149 (  7625 PWs)   bands (ev):

   -77.3596 -77.3471 -43.4432 -43.4399 -43.3878 -43.3846 -43.2300 -43.2162
    -4.5880  -4.1091   4.0332   4.2255   5.1015   5.7152   5.7230   6.0655
     7.6632   8.2986   8.6516   8.7566   8.8294   8.8675  10.3500  10.7129
    10.8122  11.4673

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0011   1.0056   1.0141   1.0214   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3812 0.2297 (  7615 PWs)   bands (ev):

   -77.3596 -77.3471 -43.4432 -43.4399 -43.3878 -43.3846 -43.2300 -43.2162
    -4.4997  -4.1888   3.7501   3.9325   5.5826   5.6810   5.8694   6.1085
     7.6530   8.3336   8.5810   8.7541   8.8172   8.8660  10.5892  10.9339
    11.0195  11.4137

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0054   1.0122   1.0210   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3812-0.3446 (  7600 PWs)   bands (ev):

   -77.3596 -77.3471 -43.4432 -43.4399 -43.3878 -43.3846 -43.2300 -43.2162
    -4.4280  -4.2563   3.6787   3.7836   5.6629   5.8402   5.8622   6.1271
     7.6478   8.3744   8.5169   8.7529   8.8156   8.8641  10.9158  10.9638
    11.0167  11.3646

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0053   1.0120   1.0206   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5082 0.0000 (  7614 PWs)   bands (ev):

   -77.3534 -77.3534 -43.4161 -43.4161 -43.4123 -43.4123 -43.2231 -43.2231
    -4.2959  -4.2959   4.1934   4.1934   5.2528   5.2528   5.8945   5.8945
     8.2012   8.2012   8.3992   8.3992   8.7420   8.7420  10.3152  10.3152
    11.1110  11.1110

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0046   1.0046   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5082 0.1149 (  7644 PWs)   bands (ev):

   -77.3534 -77.3534 -43.4161 -43.4161 -43.4123 -43.4123 -43.2231 -43.2231
    -4.2901  -4.2901   3.9743   3.9743   5.4895   5.4895   5.8927   5.8927
     8.1971   8.1971   8.4038   8.4038   8.7188   8.7188  10.4606  10.4606
    11.1415  11.1415

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0033   1.0033   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5082 0.2297 (  7610 PWs)   bands (ev):

   -77.3534 -77.3534 -43.4161 -43.4161 -43.4123 -43.4123 -43.2231 -43.2230
    -4.2785  -4.2785   3.6719   3.6719   5.8259   5.8259   5.8891   5.8891
     8.1890   8.1890   8.4152   8.4153   8.6695   8.6695  10.8053  10.8053
    11.2038  11.2038

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0015   1.0015   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5082-0.3446 (  7632 PWs)   bands (ev):

   -77.3534 -77.3534 -43.4161 -43.4161 -43.4123 -43.4123 -43.2231 -43.2231
    -4.2727  -4.2727   3.5520   3.5520   5.8873   5.8873   5.9623   5.9623
     8.1850   8.1850   8.4229   8.4229   8.6426   8.6426  11.0198  11.0198
    11.2357  11.2357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0010   1.0010   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.1271 0.0000 (  7619 PWs)   bands (ev):

   -77.3674 -77.3395 -43.4876 -43.4613 -43.3642 -43.3377 -43.2388 -43.2080
    -5.1219  -3.9812   3.7408   5.1255   5.4274   5.6182   5.6748   6.1246
     7.0206   8.7961   8.8171   8.8263   9.4192   9.4551  10.4394  10.8010
    11.2586  11.5490

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0095   1.0122   1.0136   0.5742   0.4762   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.1271 0.1149 (  7608 PWs)   bands (ev):

   -77.3674 -77.3395 -43.4876 -43.4613 -43.3642 -43.3377 -43.2388 -43.2080
    -5.0633  -4.0596   3.8082   4.9709   5.4410   5.4840   5.8332   6.2198
     7.0188   8.7981   8.8309   8.8984   9.4179   9.4599  10.4542  10.5173
    11.3679  11.5407

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0097   1.0144   1.0289   0.5779   0.4634   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.1271 0.2297 (  7623 PWs)   bands (ev):

   -77.3674 -77.3395 -43.4876 -43.4613 -43.3642 -43.3377 -43.2388 -43.2080
    -4.9078  -4.2542   3.9982   4.6667   5.3794   5.4309   5.9879   6.3796
     7.0139   8.8095   8.8616   9.0521   9.4152   9.4705  10.3031  10.5047
    11.0122  11.6367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0112   1.0201   1.0772   0.5853   0.4356   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.1271-0.3446 (  7606 PWs)   bands (ev):

   -77.3674 -77.3395 -43.4876 -43.4613 -43.3642 -43.3377 -43.2388 -43.2080
    -4.7783  -4.4030   4.2055   4.4153   5.3430   5.4200   6.0504   6.4487
     7.0108   8.8162   8.8788   9.1336   9.4138   9.4766  10.2694  10.5703
    10.8031  11.5753

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0121   1.0239   1.0790   0.5892   0.4199   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.2541 0.0000 (  7605 PWs)   bands (ev):

   -77.3641 -77.3427 -43.4849 -43.4364 -43.3906 -43.3417 -43.2350 -43.2114
    -4.8803  -3.9759   4.1479   4.6954   4.9989   5.6241   5.6970   6.0602
     7.2667   8.3244   8.7263   8.8054   9.1726   9.2119  10.4151  10.7175
    10.7660  11.3207

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0037   1.0106   1.0615   1.0270   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.2541 0.1149 (  7599 PWs)   bands (ev):

   -77.3641 -77.3427 -43.4849 -43.4364 -43.3906 -43.3417 -43.2350 -43.2114
    -4.8306  -4.0344   4.0913   4.5814   5.1251   5.5867   5.7156   6.1422
     7.2604   8.3606   8.7292   8.8343   9.1715   9.2140  10.3878  10.4960
    11.0359  11.3164

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0038   1.0149   1.0622   1.0247   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.2541 0.2297 (  7616 PWs)   bands (ev):

   -77.3641 -77.3427 -43.4849 -43.4364 -43.3906 -43.3417 -43.2350 -43.2114
    -4.6998  -4.1829   4.0476   4.3572   5.3357   5.5417   5.7084   6.2821
     7.2471   8.4643   8.7048   8.8896   9.1692   9.2170  10.3815  10.4849
    10.8652  11.5395

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0027   1.0266   1.0636   1.0211   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.2541-0.3446 (  7614 PWs)   bands (ev):

   -77.3641 -77.3427 -43.4849 -43.4364 -43.3906 -43.3417 -43.2350 -43.2114
    -4.5908  -4.3007   4.0896   4.2017   5.4146   5.6098   5.6251   6.3434
     7.2403   8.5664   8.6416   8.9149   9.1681   9.2181  10.4716  10.4755
    10.7358  11.6009

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0010   1.0335   1.0643   1.0198   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.3812 0.0000 (  7621 PWs)   bands (ev):

   -77.3592 -77.3476 -43.4714 -43.4204 -43.4079 -43.3566 -43.2294 -43.2167
    -4.5528  -4.0440   4.2702   4.3741   4.7550   5.6974   5.7911   5.9865
     7.6431   8.0615   8.5960   8.6202   8.8637   8.9854  10.1885  10.4065
    10.7292  11.0958

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0004   1.0007   1.0205   1.0566   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.3812 0.1149 (  7611 PWs)   bands (ev):

   -77.3591 -77.3476 -43.4714 -43.4204 -43.4079 -43.3566 -43.2294 -43.2167
    -4.5205  -4.0720   4.0707   4.2021   5.0460   5.6562   5.8566   6.0384
     7.6321   8.0956   8.5862   8.6245   8.8620   8.9828  10.2326  10.3813
    10.9180  11.1157

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0004   1.0007   1.0202   1.0557   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.3812 0.2297 (  7606 PWs)   bands (ev):

   -77.3591 -77.3476 -43.4714 -43.4204 -43.4079 -43.3566 -43.2294 -43.2167
    -4.4372  -4.1469   3.8174   3.9949   5.3857   5.6047   5.9031   6.1493
     7.6131   8.1819   8.5365   8.6345   8.8593   8.9830  10.3365  10.4202
    11.0452  11.3377

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0008   1.0196   1.0558   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271 0.3812-0.3446 (  7620 PWs)   bands (ev):

   -77.3591 -77.3476 -43.4714 -43.4204 -43.4079 -43.3566 -43.2294 -43.2167
    -4.3693  -4.2107   3.7314   3.8973   5.5498   5.5727   5.8859   6.2072
     7.6051   8.2462   8.4847   8.6403   8.8582   8.9861  10.3688  10.4891
    11.0447  11.5063

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0009   1.0194   1.0569   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271-0.5082 0.0000 (  7640 PWs)   bands (ev):

   -77.3534 -77.3534 -43.4489 -43.4489 -43.3799 -43.3799 -43.2230 -43.2230
    -4.2427  -4.2427   4.1157   4.1157   5.3681   5.3681   5.8959   5.8959
     7.9632   7.9632   8.4961   8.4961   8.7518   8.7518  10.2010  10.2010
    10.8712  10.8712

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271-0.5082 0.1149 (  7614 PWs)   bands (ev):

   -77.3534 -77.3533 -43.4488 -43.4488 -43.3799 -43.3799 -43.2230 -43.2230
    -4.2375  -4.2375   3.9699   3.9699   5.4714   5.4714   5.9353   5.9353
     7.9672   7.9672   8.4883   8.4883   8.7551   8.7551  10.2476  10.2476
    10.9733  10.9733

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0055   1.0055   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271-0.5082 0.2297 (  7604 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4488 -43.4488 -43.3799 -43.3799 -43.2230 -43.2230
    -4.2271  -4.2271   3.7381   3.7381   5.5982   5.5982   6.0300   6.0300
     7.9800   7.9800   8.4685   8.4685   8.7601   8.7601  10.3490  10.3490
    11.1970  11.1970

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0059   1.0059   0.0000   0.0000
     0.0000   0.0000

          k = 0.1271-0.5082-0.3446 (  7608 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4488 -43.4488 -43.3799 -43.3799 -43.2230 -43.2230
    -4.2218  -4.2218   3.6401   3.6401   5.6378   5.6378   6.0812   6.0812
     7.9889   7.9889   8.4565   8.4565   8.7619   8.7619  10.4037  10.4037
    11.3197  11.3197

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.2541 0.2541 0.0000 (  7593 PWs)   bands (ev):

   -77.3615 -77.3452 -43.4950 -43.4230 -43.4053 -43.3326 -43.2321 -43.2140
    -4.6596  -3.9423   4.3225   4.5577   4.6231   5.7913   5.8054   5.9753
     7.4077   7.9748   8.4432   8.5631   9.0609   9.1866  10.4622  10.5004
    10.6467  10.7336

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0002   1.0791   1.0512   0.0000   0.0000
     0.0000   0.0000

          k = 0.2541 0.2541 0.1149 (  7608 PWs)   bands (ev):

   -77.3615 -77.3452 -43.4950 -43.4230 -43.4053 -43.3327 -43.2321 -43.2140
    -4.6182  -3.9868   4.2341   4.5124   4.6915   5.7263   5.7896   6.0853
     7.3895   8.0481   8.4628   8.5784   9.0607   9.1867  10.3429  10.3713
    10.6749  10.9666

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0003   1.0791   1.0512   0.0000   0.0000
     0.0000   0.0000

          k = 0.2541 0.2541 0.2297 (  7608 PWs)   bands (ev):

   -77.3615 -77.3452 -43.4950 -43.4230 -43.4053 -43.3327 -43.2321 -43.2140
    -4.5095  -4.1017   4.0682   4.4581   4.8763   5.5198   5.7737   6.2540
     7.3587   8.2316   8.5064   8.5693   9.0601   9.1872  10.0890  10.3610
    10.6931  11.3293

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0003   1.0790   1.0508   0.0001   0.0000
     0.0000   0.0000

          k = 0.2541 0.2541-0.3446 (  7620 PWs)   bands (ev):

   -77.3615 -77.3452 -43.4950 -43.4230 -43.4053 -43.3327 -43.2321 -43.2140
    -4.4188  -4.1955   3.9948   4.4364   5.0471   5.3378   5.7652   6.3164
     7.3460   8.3843   8.4997   8.5308   9.0597   9.1879   9.9737  10.3972
    10.6983  11.5161

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0789   1.0502   0.0009   0.0000
     0.0000   0.0000

          k = 0.2541 0.3812 0.0000 (  7616 PWs)   bands (ev):

   -77.3578 -77.3489 -43.4929 -43.4539 -43.3755 -43.3361 -43.2278 -43.2180
    -4.3685  -3.9646   3.9964   4.1296   5.1106   5.8859   5.9209   5.9615
     7.6415   7.7586   8.1830   8.3248   8.9130   9.1596   9.9982  10.1921
    10.5837  10.6576

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0330   1.0691   0.0006   0.0000
     0.0000   0.0000

          k = 0.2541 0.3812 0.1149 (  7600 PWs)   bands (ev):

   -77.3577 -77.3489 -43.4929 -43.4539 -43.3755 -43.3361 -43.2278 -43.2180
    -4.3423  -3.9869   3.9571   4.1486   5.0236   5.7285   5.9972   6.0596
     7.5995   7.8352   8.2154   8.3443   8.9129   9.1525   9.9886  10.0520
    10.7018  10.7952

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0329   1.0724   0.0007   0.0002
     0.0000   0.0000

          k = 0.2541 0.3812 0.2297 (  7597 PWs)   bands (ev):

   -77.3577 -77.3489 -43.4929 -43.4539 -43.3755 -43.3361 -43.2278 -43.2180
    -4.2749  -4.0465   3.8705   4.1763   4.9814   5.4945   5.9938   6.2074
     7.5595   7.9642   8.2859   8.3628   8.9124   9.1413   9.8331  10.0285
    10.8002  11.1064

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0328   1.0767   0.0101   0.0003
     0.0000   0.0000

          k = 0.2541 0.3812-0.3446 (  7608 PWs)   bands (ev):

   -77.3577 -77.3489 -43.4929 -43.4539 -43.3755 -43.3361 -43.2278 -43.2180
    -4.2195  -4.0980   3.8242   4.1844   5.0324   5.3491   5.9780   6.2562
     7.5474   8.0329   8.3332   8.3488   8.9120   9.1376   9.7526  10.0448
    10.8286  11.2672

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0327   1.0779   0.0310   0.0002
     0.0000   0.0000

          k = 0.2541-0.5082 0.0000 (  7610 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4785 -43.4785 -43.3512 -43.3512 -43.2228 -43.2228
    -4.1085  -4.1085   3.8873   3.8873   5.6748   5.6748   5.9318   5.9318
     7.7561   7.7561   8.1504   8.1504   8.9612   8.9612   9.8968   9.8968
    10.6258  10.6258

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0483   1.0483   0.0037   0.0037
     0.0000   0.0000

          k = 0.2541-0.5082 0.1149 (  7616 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4785 -43.4785 -43.3512 -43.3512 -43.2228 -43.2228
    -4.1049  -4.1049   3.8773   3.8773   5.5126   5.5126   6.0519   6.0519
     7.7566   7.7566   8.1846   8.1846   8.9589   8.9589   9.8497   9.8497
    10.7543  10.7543

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0475   1.0475   0.0078   0.0078
     0.0000   0.0000

          k = 0.2541-0.5082 0.2297 (  7584 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4785 -43.4785 -43.3512 -43.3512 -43.2228 -43.2228
    -4.0976  -4.0976   3.8525   3.8525   5.3419   5.3419   6.1394   6.1394
     7.7659   7.7659   8.2487   8.2487   8.9549   8.9549   9.7845   9.7845
    10.9554  10.9554

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0462   1.0462   0.0203   0.0203
     0.0000   0.0000

          k = 0.2541-0.5082-0.3446 (  7604 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4785 -43.4785 -43.3512 -43.3512 -43.2228 -43.2228
    -4.0939  -4.0939   3.8377   3.8377   5.2843   5.2843   6.1564   6.1564
     7.7733   7.7733   8.2794   8.2794   8.9534   8.9534   9.7594   9.7594
    11.0316  11.0316

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0456   1.0456   0.0284   0.0284
     0.0000   0.0000

          k = 0.3812 0.3812 0.0000 (  7607 PWs)   bands (ev):

   -77.3557 -77.3509 -43.5024 -43.4814 -43.3489 -43.3276 -43.2254 -43.2201
    -4.1399  -3.9124   3.7113   3.7900   5.6070   5.9414   5.9641   6.1976
     7.6413   7.7296   7.8142   7.9769   8.9269   9.2446   9.6571   9.8133
    10.5086  10.5456

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0371   0.9839   0.0946   0.0135
     0.0000   0.0000

          k = 0.3812 0.3812 0.1149 (  7618 PWs)   bands (ev):

   -77.3557 -77.3509 -43.5024 -43.4814 -43.3489 -43.3276 -43.2254 -43.2201
    -4.1243  -3.9243   3.7404   3.8702   5.3366   5.8086   6.1058   6.1628
     7.6084   7.7817   7.8613   8.0262   8.9179   9.2444   9.6176   9.6900
    10.5905  10.6620

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0344   0.9843   0.1403   0.0661
     0.0000   0.0000

          k = 0.3812 0.3812 0.2297 (  7615 PWs)   bands (ev):

   -77.3557 -77.3509 -43.5025 -43.4814 -43.3489 -43.3276 -43.2254 -43.2201
    -4.0843  -3.9569   3.8087   4.0726   5.0024   5.4683   6.0972   6.2140
     7.5806   7.8632   7.9472   8.1118   8.8951   9.2440   9.5140   9.5425
    10.6924  10.8684

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0280   0.9849   0.3290   0.2669
     0.0000   0.0000

          k = 0.3812 0.3812-0.3446 (  7612 PWs)   bands (ev):

   -77.3557 -77.3509 -43.5025 -43.4814 -43.3489 -43.3276 -43.2254 -43.2201
    -4.0516  -3.9859   3.8504   4.2152   4.8611   5.2616   6.0669   6.2332
     7.5735   7.9019   7.9876   8.1503   8.8806   9.2440   9.4458   9.5062
    10.7278  10.9543

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0244   0.9848   0.5014   0.3470
     0.0000   0.0000

          k = 0.3812-0.5082 0.0000 (  7610 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4985 -43.4985 -43.3322 -43.3322 -43.2227 -43.2227
    -3.9651  -3.9651   3.6100   3.6100   5.9676   5.9676   6.0785   6.0785
     7.7232   7.7232   7.7624   7.7624   9.0772   9.0772   9.5279   9.5279
    10.5226  10.5226

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0818   1.0818   0.2977   0.2977
     0.0000   0.0000

          k = 0.3812-0.5082 0.1149 (  7620 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4985 -43.4985 -43.3322 -43.3322 -43.2227 -43.2227
    -3.9633  -3.9633   3.6742   3.6742   5.6995   5.6995   6.1707   6.1707
     7.7016   7.7016   7.8375   7.8375   9.0590   9.0590   9.4682   9.4682
    10.6106  10.6106

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0787   1.0787   0.4415   0.4415
     0.0000   0.0000

          k = 0.3812-0.5082 0.2297 (  7612 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4985 -43.4985 -43.3322 -43.3322 -43.2227 -43.2227
    -3.9597  -3.9597   3.8302   3.8302   5.3327   5.3327   6.1704   6.1704
     7.6988   7.6988   7.9440   7.9440   9.0114   9.0114   9.3821   9.3821
    10.7397  10.7397

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0655   1.0655   0.6767   0.6767
     0.0000   0.0000

          k = 0.3812-0.5082-0.3446 (  7596 PWs)   bands (ev):

   -77.3533 -77.3533 -43.4985 -43.4985 -43.3322 -43.3322 -43.2227 -43.2227
    -3.9579  -3.9579   3.9317   3.9317   5.1492   5.1492   6.1524   6.1524
     7.7006   7.7006   7.9931   7.9931   8.9812   8.9812   9.3510   9.3510
    10.7872  10.7872

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0552   1.0552   0.7596   0.7596
     0.0000   0.0000

          k =-0.5082-0.5082 0.0000 (  7672 PWs)   bands (ev):

   -77.3533 -77.3533 -43.5055 -43.5055 -43.3255 -43.3255 -43.2226 -43.2226
    -3.9027  -3.9027   3.4835   3.4835   6.0153   6.0153   6.2504   6.2504
     7.5610   7.5610   7.8133   7.8133   9.1185   9.1185   9.2852   9.2852
    10.5025  10.5026

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0820   1.0820   0.9123   0.9123
     0.0000   0.0000

          k =-0.5082-0.5082 0.1149 (  7632 PWs)   bands (ev):

   -77.3532 -77.3532 -43.5055 -43.5055 -43.3255 -43.3255 -43.2226 -43.2226
    -3.9017  -3.9017   3.5649   3.5649   5.8244   5.8244   6.2152   6.2152
     7.6243   7.6243   7.8095   7.8095   9.0355   9.0355   9.2849   9.2849
    10.5752  10.5752

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0729   1.0729   0.9129   0.9129
     0.0000   0.0000

          k =-0.5082-0.5082 0.2297 (  7600 PWs)   bands (ev):

   -77.3532 -77.3532 -43.5055 -43.5055 -43.3255 -43.3255 -43.2226 -43.2226
    -3.8998  -3.8998   3.7670   3.7670   5.4320   5.4320   6.1470   6.1470
     7.7283   7.7283   7.8027   7.8027   8.8997   8.8997   9.2843   9.2843
    10.6849  10.6849

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0292   1.0292   0.9141   0.9141
     0.0000   0.0000

          k =-0.5082-0.5082-0.3446 (  7584 PWs)   bands (ev):

   -77.3532 -77.3532 -43.5055 -43.5055 -43.3255 -43.3255 -43.2226 -43.2226
    -3.8988  -3.8988   3.9038   3.9038   5.2100   5.2100   6.1139   6.1139
     7.7734   7.7735   7.7997   7.7997   8.8414   8.8414   9.2841   9.2841
    10.7276  10.7276

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0162   1.0162   0.9146   0.9146
     0.0000   0.0000

     the Fermi energy is     9.4842 ev

!    total energy              =    -749.74964728 Ry
     Harris-Foulkes estimate   =    -749.74964728 Ry
     estimated scf accuracy    <          3.1E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -477.86501297 Ry
     hartree contribution      =     256.97579793 Ry
     xc contribution           =    -129.77464754 Ry
     ewald contribution        =    -243.59951539 Ry
     one-center paw contrib.   =    -155.49140648 Ry
     smearing contrib. (-TS)   =       0.00513717 Ry

     convergence has been achieved in  19 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00213482
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00213482
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28461454
     atom    4 type  2   force =     0.00000000    0.00000000    0.28461454
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.73498306
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.73498306
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000  -18.48085442
     atom    4 type  2   force =     0.00000000   -0.00000000   18.48085442
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.03262085
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.03262085
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00000013
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000013

     Total force =     0.003019     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.14
  -0.00001680  -0.00000000   0.00000000         -2.47     -0.00      0.00
  -0.00000000  -0.00001680   0.00000000         -0.00     -2.47      0.00
   0.00000000   0.00000000   0.00003078          0.00      0.00      4.53

     kinetic stress (kbar)  27061.59     -0.00      0.00
                               -0.00  27061.59      0.00
                                0.00      0.00  27087.77

     local   stress (kbar) -47904.28      0.00     -0.00
                                0.00 -47904.28      0.00
                               -0.00      0.00  79898.44

     nonloc. stress (kbar) -16027.37      0.00      0.00
                                0.00 -16027.37      0.00
                                0.00      0.00 -15817.92

     hartree stress (kbar)  44521.61     -0.00      0.00
                               -0.00  44521.61      0.00
                                0.00      0.00 -14312.33

     exc-cor stress (kbar)  12559.27      0.00      0.00
                                0.00  12559.27      0.00
                                0.00      0.00  12555.77

     corecor stress (kbar) -19683.65     -0.00     -0.00
                               -0.00 -19683.65     -0.00
                               -0.00     -0.00 -19694.39

     ewald   stress (kbar)   -550.70      0.00     -0.00
                                0.00   -550.70      0.00
                               -0.00      0.00 -69739.54

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.07     -0.00      0.00
                               -0.00     21.07     -0.00
                                0.00     -0.00     26.73



     number of scf cycles    =   4
     number of bfgs steps    =   3

     enthalpy old            =    -749.7496099009 Ry
     enthalpy new            =    -749.7496472834 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0062877653 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    505.54755 a.u.^3 (    74.91442 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.700408343  -0.000000000   0.000000000
  -0.000000000   3.700408343   0.000000000
   0.000000000   0.000000000   5.470992284

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.850204171   1.850204171   0.000000000
Se      -0.000000000   1.850204171   1.404495400
Se       1.850204171  -0.000000000   4.066496884



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   43.97389, renormalised to   44.00000

     total cpu time spent up to now is      605.0 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is      608.0 secs

     total energy              =    -749.74457718 Ry
     Harris-Foulkes estimate   =    -750.00614910 Ry
     estimated scf accuracy    <       0.00512421 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-05,  avg # of iterations =  3.3

     total cpu time spent up to now is      611.0 secs

     total energy              =    -749.73652838 Ry
     Harris-Foulkes estimate   =    -749.77128205 Ry
     estimated scf accuracy    <       0.19752113 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is      614.0 secs

     total energy              =    -749.74973707 Ry
     Harris-Foulkes estimate   =    -749.75010031 Ry
     estimated scf accuracy    <       0.00462346 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      616.6 secs

     total energy              =    -749.74972597 Ry
     Harris-Foulkes estimate   =    -749.74983320 Ry
     estimated scf accuracy    <       0.00198422 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.51E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      619.3 secs

     total energy              =    -749.74961640 Ry
     Harris-Foulkes estimate   =    -749.74976485 Ry
     estimated scf accuracy    <       0.00103625 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-06,  avg # of iterations =  1.3

     total cpu time spent up to now is      621.9 secs

     total energy              =    -749.74968225 Ry
     Harris-Foulkes estimate   =    -749.74967905 Ry
     estimated scf accuracy    <       0.00008618 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-07,  avg # of iterations =  3.9

     total cpu time spent up to now is      624.7 secs

     total energy              =    -749.74970990 Ry
     Harris-Foulkes estimate   =    -749.74969898 Ry
     estimated scf accuracy    <       0.00007331 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      627.4 secs

     total energy              =    -749.74970159 Ry
     Harris-Foulkes estimate   =    -749.74971335 Ry
     estimated scf accuracy    <       0.00019090 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      630.0 secs

     total energy              =    -749.74968598 Ry
     Harris-Foulkes estimate   =    -749.74970327 Ry
     estimated scf accuracy    <       0.00010309 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      632.7 secs

     total energy              =    -749.74969262 Ry
     Harris-Foulkes estimate   =    -749.74969331 Ry
     estimated scf accuracy    <       0.00000264 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      635.6 secs

     total energy              =    -749.74969359 Ry
     Harris-Foulkes estimate   =    -749.74969356 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-10,  avg # of iterations =  3.4

     total cpu time spent up to now is      638.4 secs

     total energy              =    -749.74969357 Ry
     Harris-Foulkes estimate   =    -749.74969362 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      641.1 secs

     total energy              =    -749.74969356 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      643.8 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.24E-12,  avg # of iterations =  4.1

     total cpu time spent up to now is      646.8 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      649.5 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      652.1 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-13,  avg # of iterations =  1.5

     total cpu time spent up to now is      654.8 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          7.2E-11 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-13,  avg # of iterations =  1.3

     total cpu time spent up to now is      657.5 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.3

     total cpu time spent up to now is      660.2 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      662.8 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          1.2E-13 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      665.4 secs

     total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          1.3E-13 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      668.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3625 -77.3295 -43.4760 -43.4760 -43.3299 -43.3299 -43.2371 -43.2006
    -5.2904  -3.9922   3.4529   5.2947   5.5491   5.5491   6.2578   6.2578
     6.8489   8.8114   8.8228   9.6321   9.7041   9.7041  10.3079  10.4271
    12.0290  12.0290

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0098   1.0113   0.1370   0.0646   0.0646   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1147 (  7587 PWs)   bands (ev):

   -77.3625 -77.3295 -43.4760 -43.4760 -43.3299 -43.3299 -43.2371 -43.2006
    -5.2262  -4.0852   3.5723   5.1882   5.4832   5.4832   6.3494   6.3494
     6.8492   8.8428   8.8560   9.6318   9.7324   9.7324  10.0754  10.4271
    11.8677  11.8677

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0143   1.0166   0.1374   0.0464   0.0464   0.0002   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2294 (  7608 PWs)   bands (ev):

   -77.3625 -77.3295 -43.4760 -43.4760 -43.3299 -43.3299 -43.2371 -43.2007
    -5.0554  -4.3124   3.8798   4.8996   5.3813   5.3813   6.5036   6.5036
     6.8499   8.8838   8.9309   9.6312   9.8026   9.8026   9.8064  10.4271
    11.5538  11.5538

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0223   1.0347   0.1382   0.0186   0.0186   0.0177   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3441 (  7616 PWs)   bands (ev):

   -77.3625 -77.3295 -43.4760 -43.4760 -43.3299 -43.3299 -43.2371 -43.2007
    -4.9127  -4.4825   4.1415   4.6440   5.3392   5.3392   6.5726   6.5726
     6.8502   8.9049   8.9551   9.6309   9.7346   9.8475   9.8475  10.4271
    11.3957  11.3957

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0274   1.0422   0.1387   0.0452   0.0097   0.0097   0.0000
     0.0000   0.0000

          k = 0.0000 0.1272 0.0000 (  7597 PWs)   bands (ev):

   -77.3613 -77.3307 -43.4710 -43.4705 -43.3361 -43.3355 -43.2356 -43.2020
    -5.2000  -3.9840   3.5986   5.3427   5.3568   5.5731   5.9162   6.2385
     6.9498   8.7951   8.8064   9.2269   9.5232   9.5950  10.4369  10.6480
    11.3787  11.9706

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0080   1.0092   1.0236   0.3354   0.1921   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1272 0.1147 (  7613 PWs)   bands (ev):

   -77.3613 -77.3307 -43.4710 -43.4705 -43.3361 -43.3355 -43.2356 -43.2020
    -5.1385  -4.0694   3.6902   5.1164   5.4043   5.5129   6.0414   6.3195
     6.9492   8.8045   8.8444   9.2430   9.5227   9.6130  10.4035  10.4539
    11.4961  11.8341

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0090   1.0146   1.0035   0.3366   0.1638   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1272 0.2294 (  7616 PWs)   bands (ev):

   -77.3613 -77.3307 -43.4710 -43.4705 -43.3361 -43.3355 -43.2356 -43.2020
    -4.9752  -4.2799   3.9351   4.7773   5.3764   5.4190   6.2355   6.4566
     6.9471   8.8374   8.8815   9.3176   9.5213   9.6534  10.1779  10.5031
    11.3415  11.5539

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0135   1.0218   0.8694   0.3399   0.1113   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1272-0.3441 (  7616 PWs)   bands (ev):

   -77.3613 -77.3307 -43.4710 -43.4705 -43.3361 -43.3355 -43.2356 -43.2020
    -4.8387  -4.4396   4.1662   4.5152   5.3580   5.3800   6.3188   6.5181
     6.9454   8.8595   8.8810   9.3792   9.5201   9.6761  10.1259  10.5416
    11.1902  11.4027

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0173   1.0217   0.7170   0.3427   0.0879   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2544 0.0000 (  7615 PWs)   bands (ev):

   -77.3577 -77.3342 -43.4566 -43.4547 -43.3533 -43.3514 -43.2315 -43.2058
    -4.9510  -3.9869   4.0149   4.8605   5.0874   5.5842   5.6462   6.1743
     7.2385   8.4928   8.7721   9.0358   9.2219   9.2637  10.5328  10.5912
    10.7819  11.7895

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0059   1.0694   1.0292   0.9729   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2544 0.1147 (  7597 PWs)   bands (ev):

   -77.3576 -77.3342 -43.4566 -43.4547 -43.3533 -43.3514 -43.2315 -43.2058
    -4.8987  -4.0502   3.9707   4.6878   5.2405   5.6009   5.6810   6.2301
     7.2352   8.4964   8.7736   9.0556   9.2212   9.2682  10.3894  10.5757
    11.0824  11.7111

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0060   1.0751   1.0300   0.9656   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2544 0.2294 (  7626 PWs)   bands (ev):

   -77.3577 -77.3343 -43.4566 -43.4547 -43.3533 -43.3514 -43.2315 -43.2058
    -4.7607  -4.2103   3.9643   4.3764   5.4669   5.5284   5.8392   6.3242
     7.2276   8.5305   8.7390   9.0978   9.2195   9.2775  10.3969  10.6884
    11.1488  11.5263

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0037   1.0827   1.0318   0.9496   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2544-0.3441 (  7616 PWs)   bands (ev):

   -77.3576 -77.3343 -43.4566 -43.4547 -43.3533 -43.3514 -43.2315 -43.2058
    -4.6454  -4.3367   4.1044   4.1055   5.4977   5.5544   5.9163   6.3661
     7.2233   8.5781   8.6876   9.1178   9.2184   9.2824  10.5421  10.7704
    10.9794  11.4077

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0017   1.0832   1.0330   0.9409   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3815 0.0000 (  7612 PWs)   bands (ev):

   -77.3523 -77.3396 -43.4343 -43.4310 -43.3784 -43.3751 -43.2254 -43.2115
    -4.6111  -4.0688   4.3863   4.4494   4.6311   5.6040   5.7654   6.0608
     7.6773   8.2981   8.6735   8.7695   8.8534   8.8750  10.3644  10.4452
    10.7704  11.4891

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0057   1.0161   1.0204   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3815 0.1147 (  7625 PWs)   bands (ev):

   -77.3523 -77.3396 -43.4343 -43.4310 -43.3784 -43.3751 -43.2254 -43.2115
    -4.5769  -4.0988   4.0406   4.2322   5.1065   5.7215   5.7399   6.0867
     7.6723   8.3059   8.6524   8.7682   8.8428   8.8760  10.3508  10.7152
    10.8204  11.4731

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0009   1.0056   1.0143   1.0206   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3815 0.2294 (  7615 PWs)   bands (ev):

   -77.3522 -77.3396 -43.4343 -43.4310 -43.3784 -43.3751 -43.2254 -43.2115
    -4.4884  -4.1789   3.7579   3.9403   5.5882   5.6980   5.8756   6.1296
     7.6622   8.3388   8.5808   8.7658   8.8321   8.8747  10.5894  10.9421
    11.0224  11.4187

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0054   1.0126   1.0203   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3815-0.3441 (  7600 PWs)   bands (ev):

   -77.3522 -77.3396 -43.4343 -43.4310 -43.3784 -43.3751 -43.2254 -43.2115
    -4.4161  -4.2470   3.6867   3.7920   5.6799   5.8433   5.8712   6.1482
     7.6570   8.3784   8.5168   8.7646   8.8309   8.8729  10.9161  10.9666
    11.0252  11.3688

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0053   1.0125   1.0199   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5087 0.0000 (  7614 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4070 -43.4070 -43.4031 -43.4031 -43.2184 -43.2184
    -4.2847  -4.2847   4.1995   4.1995   5.2578   5.2578   5.9137   5.9137
     8.2115   8.2115   8.4097   8.4097   8.7476   8.7476  10.3162  10.3162
    11.1181  11.1181

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0042   1.0042   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5087 0.1147 (  7644 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4070 -43.4070 -43.4031 -43.4031 -43.2184 -43.2184
    -4.2790  -4.2790   3.9808   3.9808   5.4944   5.4944   5.9119   5.9119
     8.2074   8.2074   8.4133   8.4133   8.7250   8.7250  10.4618  10.4618
    11.1484  11.1484

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0030   1.0030   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5087 0.2294 (  7610 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4070 -43.4070 -43.4031 -43.4031 -43.2184 -43.2184
    -4.2674  -4.2674   3.6791   3.6791   5.8309   5.8309   5.9083   5.9083
     8.1994   8.1994   8.4222   8.4222   8.6777   8.6777  10.8075  10.8075
    11.2103  11.2103

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0014   1.0014   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5087-0.3441 (  7632 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4070 -43.4070 -43.4031 -43.4031 -43.2184 -43.2184
    -4.2616  -4.2616   3.5594   3.5594   5.9065   5.9065   5.9675   5.9675
     8.1954   8.1954   8.4280   8.4280   8.6522   8.6522  11.0228  11.0228
    11.2419  11.2419

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0009   1.0009   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.1272 0.0000 (  7619 PWs)   bands (ev):

   -77.3601 -77.3319 -43.4791 -43.4527 -43.3546 -43.3278 -43.2343 -43.2032
    -5.1117  -3.9728   3.7419   5.1373   5.4347   5.6306   5.6945   6.1443
     7.0287   8.7899   8.8259   8.8283   9.4363   9.4674  10.4536  10.8048
    11.2613  11.5507

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0075   1.0118   1.0121   0.5603   0.4756   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.1272 0.1147 (  7608 PWs)   bands (ev):

   -77.3601 -77.3318 -43.4791 -43.4527 -43.3546 -43.3278 -43.2343 -43.2032
    -5.0530  -4.0514   3.8107   4.9821   5.4484   5.4978   5.8517   6.2399
     7.0269   8.7966   8.8395   8.8953   9.4349   9.4724  10.4681  10.5193
    11.3698  11.5439

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0082   1.0138   1.0250   0.5643   0.4624   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.1272 0.2294 (  7623 PWs)   bands (ev):

   -77.3601 -77.3319 -43.4791 -43.4527 -43.3546 -43.3278 -43.2343 -43.2032
    -4.8971  -4.2466   4.0038   4.6770   5.3924   5.4377   6.0079   6.4004
     7.0220   8.8089   8.8696   9.0485   9.4321   9.4831  10.3012  10.5182
    11.0146  11.6395

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0095   1.0193   1.0731   0.5718   0.4341   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.1272-0.3441 (  7606 PWs)   bands (ev):

   -77.3601 -77.3319 -43.4791 -43.4527 -43.3546 -43.3278 -43.2343 -43.2032
    -4.7666  -4.3966   4.2138   4.4240   5.3557   5.4264   6.0710   6.4699
     7.0189   8.8156   8.8865   9.1311   9.4307   9.4893  10.2645  10.5854
    10.8040  11.5780

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0104   1.0229   1.0820   0.5757   0.4183   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.2544 0.0000 (  7605 PWs)   bands (ev):

   -77.3567 -77.3351 -43.4765 -43.4275 -43.3813 -43.3318 -43.2305 -43.2067
    -4.8695  -3.9664   4.1503   4.7054   5.0132   5.6320   5.7101   6.0789
     7.2752   8.3283   8.7224   8.8135   9.1889   9.2239  10.4266  10.7249
    10.7666  11.3239

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0029   1.0101   1.0586   1.0270   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.2544 0.1147 (  7599 PWs)   bands (ev):

   -77.3567 -77.3351 -43.4765 -43.4275 -43.3813 -43.3318 -43.2305 -43.2067
    -4.8198  -4.0250   4.0961   4.5910   5.1388   5.5966   5.7266   6.1610
     7.2689   8.3639   8.7269   8.8410   9.1877   9.2260  10.3937  10.5032
    11.0403  11.3211

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0031   1.0140   1.0594   1.0247   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.2544 0.2294 (  7616 PWs)   bands (ev):

   -77.3567 -77.3351 -43.4765 -43.4275 -43.3813 -43.3318 -43.2305 -43.2067
    -4.6886  -4.1741   4.0556   4.3666   5.3491   5.5514   5.7191   6.3013
     7.2556   8.4664   8.7039   8.8954   9.1853   9.2290  10.3814  10.4924
    10.8721  11.5449

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0022   1.0250   1.0610   1.0212   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.2544-0.3441 (  7614 PWs)   bands (ev):

   -77.3567 -77.3351 -43.4765 -43.4275 -43.3813 -43.3318 -43.2305 -43.2067
    -4.5787  -4.2930   4.0997   4.2103   5.4280   5.6133   5.6419   6.3628
     7.2488   8.5685   8.6404   8.9208   9.1843   9.2300  10.4733  10.4759
    10.7466  11.6059

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0008   1.0318   1.0617   1.0200   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.3815 0.0000 (  7621 PWs)   bands (ev):

   -77.3518 -77.3400 -43.4628 -43.4114 -43.3987 -43.3469 -43.2249 -43.2120
    -4.5414  -4.0332   4.2791   4.3840   4.7579   5.7039   5.8060   6.0046
     7.6524   8.0690   8.5956   8.6260   8.8782   8.9979  10.1951  10.4070
    10.7371  11.1013

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0006   1.0211   1.0568   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.3815 0.1147 (  7611 PWs)   bands (ev):

   -77.3517 -77.3400 -43.4628 -43.4114 -43.3987 -43.3469 -43.2248 -43.2120
    -4.5091  -4.0614   4.0797   4.2098   5.0529   5.6676   5.8663   6.0561
     7.6414   8.1025   8.5857   8.6303   8.8767   8.9952  10.2367  10.3854
    10.9252  11.1211

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0003   1.0006   1.0207   1.0558   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.3815 0.2294 (  7606 PWs)   bands (ev):

   -77.3517 -77.3400 -43.4628 -43.4114 -43.3987 -43.3469 -43.2248 -43.2120
    -4.4257  -4.1367   3.8262   4.0033   5.3967   5.6179   5.9098   6.1658
     7.6224   8.1876   8.5362   8.6399   8.8742   8.9949  10.3384  10.4262
    11.0529  11.3445

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0008   1.0202   1.0558   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272 0.3815-0.3441 (  7620 PWs)   bands (ev):

   -77.3517 -77.3400 -43.4628 -43.4114 -43.3987 -43.3469 -43.2248 -43.2120
    -4.3573  -4.2011   3.7403   3.9060   5.5648   5.5860   5.8896   6.2232
     7.6143   8.2514   8.4847   8.6456   8.8731   8.9978  10.3715  10.4940
    11.0529  11.5139

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0008   1.0200   1.0568   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272-0.5087 0.0000 (  7640 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4400 -43.4400 -43.3704 -43.3704 -43.2183 -43.2183
    -4.2312  -4.2312   4.1237   4.1237   5.3730   5.3730   5.9126   5.9126
     7.9737   7.9737   8.4987   8.4987   8.7645   8.7645  10.2034  10.2034
    10.8781  10.8781

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272-0.5087 0.1147 (  7614 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4400 -43.4400 -43.3704 -43.3704 -43.2183 -43.2183
    -4.2261  -4.2261   3.9778   3.9778   5.4789   5.4789   5.9500   5.9500
     7.9775   7.9775   8.4907   8.4907   8.7678   8.7678  10.2507  10.2507
    10.9801  10.9801

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272-0.5087 0.2294 (  7604 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4400 -43.4400 -43.3704 -43.3704 -43.2183 -43.2183
    -4.2158  -4.2158   3.7462   3.7462   5.6106   5.6106   6.0404   6.0404
     7.9898   7.9898   8.4706   8.4706   8.7728   8.7728  10.3529  10.3529
    11.2046  11.2046

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1272-0.5087-0.3441 (  7608 PWs)   bands (ev):

   -77.3459 -77.3459 -43.4400 -43.4400 -43.3704 -43.3704 -43.2183 -43.2183
    -4.2105  -4.2105   3.6483   3.6483   5.6521   5.6521   6.0900   6.0900
     7.9984   7.9984   8.4584   8.4584   8.7746   8.7746  10.4076  10.4076
    11.3287  11.3287

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2544 0.2544 0.0000 (  7593 PWs)   bands (ev):

   -77.3542 -77.3376 -43.4866 -43.4139 -43.3961 -43.3227 -43.2275 -43.2093
    -4.6483  -3.9319   4.3350   4.5593   4.6392   5.7987   5.8170   5.9885
     7.4167   7.9770   8.4514   8.5608   9.0764   9.1986  10.4717  10.5130
    10.6481  10.7365

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0002   1.0798   1.0513   0.0000   0.0000
     0.0000   0.0000

          k = 0.2544 0.2544 0.1147 (  7608 PWs)   bands (ev):

   -77.3542 -77.3376 -43.4867 -43.4139 -43.3961 -43.3227 -43.2275 -43.2093
    -4.6069  -3.9766   4.2463   4.5158   4.7076   5.7381   5.7955   6.0996
     7.3984   8.0493   8.4707   8.5761   9.0762   9.1986  10.3479  10.3773
    10.6851  10.9730

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0002   1.0798   1.0513   0.0000   0.0000
     0.0000   0.0000

          k = 0.2544 0.2544 0.2294 (  7608 PWs)   bands (ev):

   -77.3542 -77.3376 -43.4867 -43.4139 -43.3961 -43.3227 -43.2275 -43.2093
    -4.4979  -4.0919   4.0802   4.4646   4.8923   5.5317   5.7779   6.2700
     7.3674   8.2312   8.5135   8.5674   9.0755   9.1991  10.0920  10.3646
    10.7074  11.3378

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0002   1.0796   1.0509   0.0001   0.0000
     0.0000   0.0000

          k = 0.2544 0.2544-0.3441 (  7620 PWs)   bands (ev):

   -77.3542 -77.3376 -43.4867 -43.4139 -43.3961 -43.3227 -43.2275 -43.2093
    -4.4064  -4.1866   4.0068   4.4442   5.0642   5.3488   5.7686   6.3333
     7.3544   8.3829   8.4984   8.5375   9.0750   9.1998   9.9768  10.3998
    10.7135  11.5254

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0795   1.0503   0.0011   0.0000
     0.0000   0.0000

          k = 0.2544 0.3815 0.0000 (  7616 PWs)   bands (ev):

   -77.3503 -77.3414 -43.4845 -43.4452 -43.3660 -43.3262 -43.2232 -43.2133
    -4.3566  -3.9532   4.0079   4.1431   5.1136   5.8976   5.9328   5.9677
     7.6513   7.7644   8.1880   8.3243   8.9273   9.1719  10.0074  10.1948
    10.5942  10.6630

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0336   1.0689   0.0006   0.0000
     0.0000   0.0000

          k = 0.2544 0.3815 0.1147 (  7600 PWs)   bands (ev):

   -77.3503 -77.3414 -43.4845 -43.4452 -43.3660 -43.3262 -43.2232 -43.2133
    -4.3304  -3.9755   3.9687   4.1613   5.0296   5.7393   6.0041   6.0710
     7.6088   7.8406   8.2200   8.3437   8.9272   9.1647   9.9956  10.0576
    10.7126  10.8022

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0336   1.0723   0.0008   0.0002
     0.0000   0.0000

          k = 0.2544 0.3815 0.2294 (  7597 PWs)   bands (ev):

   -77.3503 -77.3414 -43.4845 -43.4452 -43.3660 -43.3262 -43.2232 -43.2133
    -4.2628  -4.0354   3.8821   4.1875   4.9917   5.5058   5.9986   6.2204
     7.5681   7.9681   8.2892   8.3624   8.9267   9.1534   9.8376  10.0368
    10.8130  11.1167

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0335   1.0767   0.0113   0.0004
     0.0000   0.0000

          k = 0.2544 0.3815-0.3441 (  7608 PWs)   bands (ev):

   -77.3503 -77.3414 -43.4845 -43.4452 -43.3660 -43.3262 -43.2232 -43.2133
    -4.2070  -4.0874   3.8358   4.1950   5.0446   5.3602   5.9821   6.2700
     7.5557   8.0362   8.3357   8.3487   8.9264   9.1496   9.7576  10.0525
    10.8426  11.2798

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0334   1.0779   0.0339   0.0003
     0.0000   0.0000

          k = 0.2544-0.5087 0.0000 (  7610 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4700 -43.4700 -43.3415 -43.3415 -43.2182 -43.2182
    -4.0965  -4.0965   3.8989   3.8989   5.6792   5.6792   5.9438   5.9438
     7.7663   7.7663   8.1517   8.1517   8.9744   8.9744   9.9021   9.9021
    10.6339  10.6339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0487   1.0487   0.0041   0.0041
     0.0000   0.0000

          k = 0.2544-0.5087 0.1147 (  7616 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4700 -43.4700 -43.3414 -43.3414 -43.2182 -43.2182
    -4.0929  -4.0929   3.8886   3.8886   5.5209   5.5209   6.0608   6.0608
     7.7660   7.7660   8.1858   8.1858   8.9720   8.9720   9.8557   9.8557
    10.7633  10.7633

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0479   1.0479   0.0086   0.0086
     0.0000   0.0000

          k = 0.2544-0.5087 0.2294 (  7584 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4700 -43.4700 -43.3414 -43.3414 -43.2182 -43.2182
    -4.0857  -4.0857   3.8634   3.8634   5.3526   5.3526   6.1475   6.1475
     7.7740   7.7740   8.2496   8.2496   8.9680   8.9680   9.7912   9.7912
    10.9673  10.9673

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0465   1.0465   0.0218   0.0218
     0.0000   0.0000

          k = 0.2544-0.5087-0.3441 (  7604 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4700 -43.4700 -43.3414 -43.3414 -43.2182 -43.2182
    -4.0820  -4.0820   3.8484   3.8484   5.2957   5.2957   6.1647   6.1647
     7.7807   7.7807   8.2801   8.2801   8.9663   8.9664   9.7664   9.7664
    11.0452  11.0452

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0460   1.0460   0.0303   0.0303
     0.0000   0.0000

          k = 0.3815 0.3815 0.0000 (  7607 PWs)   bands (ev):

   -77.3482 -77.3434 -43.4941 -43.4729 -43.3392 -43.3177 -43.2208 -43.2154
    -4.1274  -3.9001   3.7240   3.8041   5.6096   5.9513   5.9745   6.2011
     7.6484   7.7399   7.8189   7.9777   8.9396   9.2568   9.6663   9.8184
    10.5208  10.5537

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0373   0.9837   0.0975   0.0149
     0.0000   0.0000

          k = 0.3815 0.3815 0.1147 (  7618 PWs)   bands (ev):

   -77.3482 -77.3434 -43.4942 -43.4729 -43.3392 -43.3176 -43.2208 -43.2154
    -4.1118  -3.9121   3.7532   3.8844   5.3421   5.8187   6.1142   6.1668
     7.6160   7.7891   7.8657   8.0270   8.9306   9.2566   9.6271   9.6958
    10.6038  10.6715

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   0.9841   0.1438   0.0709
     0.0000   0.0000

          k = 0.3815 0.3815 0.2294 (  7615 PWs)   bands (ev):

   -77.3482 -77.3434 -43.4942 -43.4729 -43.3392 -43.3176 -43.2208 -43.2154
    -4.0718  -3.9448   3.8217   4.0871   5.0090   5.4775   6.1017   6.2243
     7.5877   7.8665   7.9508   8.1126   8.9081   9.2562   9.5213   9.5524
    10.7076  10.8815

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0283   0.9846   0.3399   0.2714
     0.0000   0.0000

          k = 0.3815 0.3815-0.3441 (  7612 PWs)   bands (ev):

   -77.3482 -77.3434 -43.4942 -43.4729 -43.3392 -43.3176 -43.2207 -43.2154
    -4.0388  -3.9742   3.8637   4.2302   4.8679   5.2700   6.0715   6.2447
     7.5804   7.9032   7.9906   8.1512   8.8939   9.2562   9.4538   9.5162
    10.7438  10.9694

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0247   0.9846   0.5123   0.3519
     0.0000   0.0000

          k = 0.3815-0.5087 0.0000 (  7610 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4901 -43.4901 -43.3222 -43.3222 -43.2180 -43.2180
    -3.9524  -3.9524   3.6233   3.6233   5.9763   5.9763   6.0816   6.0816
     7.7299   7.7299   7.7687   7.7687   9.0888   9.0888   9.5356   9.5356
    10.5336  10.5336

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0818   1.0818   0.3074   0.3074
     0.0000   0.0000

          k = 0.3815-0.5087 0.1147 (  7620 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4901 -43.4901 -43.3222 -43.3222 -43.2180 -43.2180
    -3.9506  -3.9506   3.6874   3.6874   5.7073   5.7073   6.1756   6.1756
     7.7090   7.7090   7.8416   7.8416   9.0706   9.0706   9.4767   9.4767
    10.6229  10.6229

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0786   1.0786   0.4508   0.4508
     0.0000   0.0000

          k = 0.3815-0.5087 0.2294 (  7612 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4901 -43.4901 -43.3222 -43.3222 -43.2180 -43.2180
    -3.9471  -3.9471   3.8436   3.8436   5.3407   5.3407   6.1769   6.1769
     7.7047   7.7047   7.9461   7.9461   9.0231   9.0231   9.3920   9.3920
    10.7544  10.7544

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0653   1.0654   0.6826   0.6826
     0.0000   0.0000

          k = 0.3815-0.5087-0.3441 (  7596 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4901 -43.4901 -43.3222 -43.3222 -43.2180 -43.2180
    -3.9453  -3.9453   3.9455   3.9455   5.1569   5.1569   6.1598   6.1598
     7.7056   7.7056   7.9944   7.9944   8.9932   8.9932   9.3614   9.3614
    10.8031  10.8031

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0552   1.0552   0.7637   0.7637
     0.0000   0.0000

          k =-0.5087-0.5087 0.0000 (  7672 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4973 -43.4973 -43.3155 -43.3155 -43.2180 -43.2180
    -3.8896  -3.8896   3.4969   3.4969   6.0251   6.0251   6.2502   6.2502
     7.5642   7.5642   7.8257   7.8257   9.1249   9.1249   9.2974   9.2974
    10.5146  10.5146

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0827   1.0827   0.9120   0.9120
     0.0000   0.0000

          k =-0.5087-0.5087 0.1147 (  7632 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4973 -43.4973 -43.3155 -43.3155 -43.2180 -43.2180
    -3.8887  -3.8887   3.5784   3.5784   5.8335   5.8335   6.2169   6.2169
     7.6273   7.6273   7.8198   7.8198   9.0430   9.0430   9.2971   9.2971
    10.5885  10.5885

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0716   1.0716   0.9126   0.9126
     0.0000   0.0000

          k =-0.5087-0.5087 0.2294 (  7600 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4973 -43.4973 -43.3155 -43.3155 -43.2180 -43.2180
    -3.8868  -3.8868   3.7809   3.7809   5.4400   5.4400   6.1520   6.1520
     7.7304   7.7304   7.8092   7.8092   8.9093   8.9093   9.2966   9.2966
    10.7003  10.7003

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   1.0286   0.9137   0.9137
     0.0000   0.0000

          k =-0.5087-0.5087-0.3441 (  7584 PWs)   bands (ev):

   -77.3458 -77.3458 -43.4972 -43.4972 -43.3155 -43.3155 -43.2180 -43.2180
    -3.8859  -3.8859   3.9181   3.9181   5.2173   5.2173   6.1204   6.1204
     7.7750   7.7750   7.8045   7.8045   8.8521   8.8522   9.2963   9.2963
    10.7439  10.7439

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0159   1.0159   0.9142   0.9142
     0.0000   0.0000

     the Fermi energy is     9.4962 ev

!    total energy              =    -749.74969358 Ry
     Harris-Foulkes estimate   =    -749.74969358 Ry
     estimated scf accuracy    <          6.8E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -478.26754238 Ry
     hartree contribution      =     257.19028561 Ry
     xc contribution           =    -129.77321537 Ry
     ewald contribution        =    -243.41280090 Ry
     one-center paw contrib.   =    -155.49146458 Ry
     smearing contrib. (-TS)   =       0.00504406 Ry

     convergence has been achieved in  23 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00107526
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00107526
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28513226
     atom    4 type  2   force =     0.00000000    0.00000000    0.28513226
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.78165389
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.78165389
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000  -18.52812002
     atom    4 type  2   force =    -0.00000000    0.00000000   18.52812002
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03267368
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03267368
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00000003
     atom    4 type  2   force =    -0.00000000   -0.00000000    0.00000003

     Total force =     0.001521     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.42
  -0.00001456  -0.00000000   0.00000000         -2.14     -0.00      0.00
  -0.00000000  -0.00001456   0.00000000         -0.00     -2.14      0.00
   0.00000000   0.00000000   0.00002048          0.00      0.00      3.01

     kinetic stress (kbar)  27081.99      0.00      0.00
                                0.00  27081.99      0.00
                                0.00      0.00  27101.42

     local   stress (kbar) -48100.23     -0.00      0.00
                               -0.00 -48100.23     -0.00
                                0.00     -0.00  80162.68

     nonloc. stress (kbar) -16038.73      0.00      0.00
                                0.00 -16038.73      0.00
                                0.00      0.00 -15829.67

     hartree stress (kbar)  44637.39     -0.00      0.00
                               -0.00  44637.39     -0.00
                                0.00     -0.00 -14437.14

     exc-cor stress (kbar)  12566.79     -0.00     -0.00
                               -0.00  12566.79     -0.00
                               -0.00     -0.00  12563.45

     corecor stress (kbar) -19695.33      0.00      0.00
                                0.00 -19695.33      0.00
                                0.00      0.00 -19706.00

     ewald   stress (kbar)   -475.11      0.00     -0.00
                                0.00   -475.11      0.00
                               -0.00      0.00 -69878.43

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.09      0.00      0.00
                                0.00     21.09     -0.00
                                0.00     -0.00     26.70



     number of scf cycles    =   5
     number of bfgs steps    =   4

     enthalpy old            =    -749.7496472834 Ry
     enthalpy new            =    -749.7496935804 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0094156887 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    504.88747 a.u.^3 (    74.81660 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.694126373  -0.000000000   0.000000000
  -0.000000000   3.694126373   0.000000000
   0.000000000   0.000000000   5.482447603

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.847063186   1.847063186   0.000000000
Se      -0.000000000   1.847063186   1.410153633
Se       1.847063186  -0.000000000   4.072293970



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   43.94248, renormalised to   44.00000

     total cpu time spent up to now is      728.9 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      732.1 secs

     total energy              =    -749.72367514 Ry
     Harris-Foulkes estimate   =    -750.31711684 Ry
     estimated scf accuracy    <       0.02623751 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is      735.1 secs

     total energy              =    -749.68863203 Ry
     Harris-Foulkes estimate   =    -749.85696196 Ry
     estimated scf accuracy    <       0.92038546 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is      738.1 secs

     total energy              =    -749.75012183 Ry
     Harris-Foulkes estimate   =    -749.75192204 Ry
     estimated scf accuracy    <       0.02455561 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      740.7 secs

     total energy              =    -749.74928769 Ry
     Harris-Foulkes estimate   =    -749.75057771 Ry
     estimated scf accuracy    <       0.01140824 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      743.4 secs

     total energy              =    -749.74949109 Ry
     Harris-Foulkes estimate   =    -749.74976638 Ry
     estimated scf accuracy    <       0.00222659 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      746.1 secs

     total energy              =    -749.74974268 Ry
     Harris-Foulkes estimate   =    -749.74971134 Ry
     estimated scf accuracy    <       0.00022194 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-07,  avg # of iterations =  2.8

     total cpu time spent up to now is      748.9 secs

     total energy              =    -749.74985286 Ry
     Harris-Foulkes estimate   =    -749.74977505 Ry
     estimated scf accuracy    <       0.00047350 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      751.6 secs

     total energy              =    -749.74987241 Ry
     Harris-Foulkes estimate   =    -749.74987928 Ry
     estimated scf accuracy    <       0.00140438 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      754.2 secs

     total energy              =    -749.74987628 Ry
     Harris-Foulkes estimate   =    -749.74987334 Ry
     estimated scf accuracy    <       0.00133745 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      756.9 secs

     total energy              =    -749.74950621 Ry
     Harris-Foulkes estimate   =    -749.74987663 Ry
     estimated scf accuracy    <       0.00137728 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      759.7 secs

     total energy              =    -749.74968936 Ry
     Harris-Foulkes estimate   =    -749.74975599 Ry
     estimated scf accuracy    <       0.00021563 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.90E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is      762.4 secs

     total energy              =    -749.74972488 Ry
     Harris-Foulkes estimate   =    -749.74974035 Ry
     estimated scf accuracy    <       0.00006220 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      765.1 secs

     total energy              =    -749.74973259 Ry
     Harris-Foulkes estimate   =    -749.74973220 Ry
     estimated scf accuracy    <       0.00000088 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      767.9 secs

     total energy              =    -749.74973340 Ry
     Harris-Foulkes estimate   =    -749.74973319 Ry
     estimated scf accuracy    <       0.00000548 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      770.6 secs

     total energy              =    -749.74973343 Ry
     Harris-Foulkes estimate   =    -749.74973343 Ry
     estimated scf accuracy    <       0.00000576 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      773.2 secs

     total energy              =    -749.74973311 Ry
     Harris-Foulkes estimate   =    -749.74973343 Ry
     estimated scf accuracy    <       0.00000559 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      775.8 secs

     total energy              =    -749.74973202 Ry
     Harris-Foulkes estimate   =    -749.74973312 Ry
     estimated scf accuracy    <       0.00000465 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is      778.6 secs

     total energy              =    -749.74973199 Ry
     Harris-Foulkes estimate   =    -749.74973227 Ry
     estimated scf accuracy    <       0.00000092 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      781.4 secs

     total energy              =    -749.74973211 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.38E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is      784.0 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.27E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is      786.8 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      789.8 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          5.7E-11 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-13,  avg # of iterations =  3.4

     total cpu time spent up to now is      792.7 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     iteration # 24     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      795.4 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          4.6E-13 Ry

     iteration # 25     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      798.0 secs

     total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          4.8E-14 Ry

     iteration # 26     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      800.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3461 -77.3123 -43.4580 -43.4580 -43.3095 -43.3095 -43.2248 -43.1877
    -5.2727  -3.9769   3.4567   5.3081   5.5713   5.5713   6.2973   6.2973
     6.8642   8.8048   8.8386   9.6645   9.7258   9.7258  10.3033  10.4605
    12.0430  12.0430

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0066   1.0102   0.1264   0.0663   0.0663   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1145 (  7587 PWs)   bands (ev):

   -77.3461 -77.3123 -43.4580 -43.4580 -43.3095 -43.3095 -43.2248 -43.1877
    -5.2084  -4.0703   3.5778   5.2012   5.5060   5.5060   6.3887   6.3887
     6.8645   8.8510   8.8583   9.6642   9.7541   9.7541  10.0691  10.4605
    11.8808  11.8808

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0119   1.0130   0.1267   0.0476   0.0476   0.0003   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2289 (  7608 PWs)   bands (ev):

   -77.3461 -77.3123 -43.4580 -43.4580 -43.3095 -43.3095 -43.2248 -43.1877
    -5.0369  -4.2984   3.8898   4.9109   5.4046   5.4046   6.5434   6.5434
     6.8651   8.8986   8.9327   9.6636   9.7901   9.8246   9.8246  10.4605
    11.5651  11.5651

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0203   1.0284   0.1275   0.0304   0.0191   0.0191   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3434 (  7616 PWs)   bands (ev):

   -77.3461 -77.3123 -43.4581 -43.4581 -43.3095 -43.3095 -43.2248 -43.1877
    -4.8928  -4.4702   4.1567   4.6515   5.3626   5.3626   6.6128   6.6128
     6.8655   8.9193   8.9620   9.6633   9.7109   9.8699   9.8699  10.4605
    11.4059  11.4059

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0250   1.0368   0.1279   0.0782   0.0100   0.0100   0.0000
     0.0000   0.0000

          k = 0.0000 0.1274 0.0000 (  7597 PWs)   bands (ev):

   -77.3448 -77.3135 -43.4530 -43.4524 -43.3158 -43.3152 -43.2233 -43.1891
    -5.1818  -3.9681   3.6031   5.3633   5.3704   5.5962   5.9501   6.2778
     6.9653   8.8011   8.8122   9.2394   9.5551   9.6182  10.4665  10.6569
    11.3897  11.9851

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0063   1.0073   1.0360   0.3173   0.1933   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1274 0.1145 (  7613 PWs)   bands (ev):

   -77.3448 -77.3135 -43.4530 -43.4524 -43.3158 -43.3152 -43.2233 -43.1891
    -5.1203  -4.0538   3.6967   5.1341   5.4208   5.5366   6.0753   6.3586
     6.9647   8.8178   8.8442   9.2533   9.5546   9.6364  10.4116  10.4833
    11.5058  11.8478

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0079   1.0110   1.0208   0.3184   0.1646   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1274 0.2289 (  7616 PWs)   bands (ev):

   -77.3448 -77.3136 -43.4530 -43.4524 -43.3158 -43.3152 -43.2233 -43.1891
    -4.9564  -4.2653   3.9462   4.7938   5.3924   5.4431   6.2704   6.4960
     6.9626   8.8518   8.8844   9.3229   9.5532   9.6774  10.1813  10.5323
    11.3508  11.5659

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0120   1.0174   0.9091   0.3217   0.1112   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1274-0.3434 (  7616 PWs)   bands (ev):

   -77.3448 -77.3136 -43.4530 -43.4524 -43.3158 -43.3152 -43.2233 -43.1891
    -4.8185  -4.4266   4.1817   4.5290   5.3737   5.4042   6.3544   6.5579
     6.9610   8.8730   8.8869   9.3834   9.5520   9.7005  10.1251  10.5709
    11.1998  11.4134

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0154   1.0179   0.7691   0.3245   0.0875   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2548 0.0000 (  7615 PWs)   bands (ev):

   -77.3411 -77.3172 -43.4383 -43.4364 -43.3333 -43.3313 -43.2191 -43.1929
    -4.9318  -3.9692   4.0214   4.8772   5.1087   5.6004   5.6718   6.2127
     7.2548   8.5077   8.7706   9.0528   9.2523   9.2880  10.5562  10.6059
    10.7893  11.8055

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0041   1.0672   1.0220   0.9725   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2548 0.1145 (  7597 PWs)   bands (ev):

   -77.3411 -77.3172 -43.4383 -43.4364 -43.3333 -43.3313 -43.2191 -43.1929
    -4.8795  -4.0327   3.9807   4.7046   5.2585   5.6269   5.6988   6.2683
     7.2515   8.5096   8.7736   9.0724   9.2516   9.2926  10.3986  10.5991
    11.0930  11.7263

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0043   1.0731   1.0228   0.9649   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2548 0.2289 (  7626 PWs)   bands (ev):

   -77.3411 -77.3172 -43.4383 -43.4364 -43.3333 -43.3313 -43.2191 -43.1929
    -4.7410  -4.1937   3.9789   4.3939   5.4783   5.5546   5.8621   6.3626
     7.2441   8.5407   8.7418   9.1145   9.2499   9.3022  10.4012  10.7118
    11.1586  11.5399

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0027   1.0820   1.0248   0.9485   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2548-0.3434 (  7616 PWs)   bands (ev):

   -77.3411 -77.3172 -43.4383 -43.4364 -43.3333 -43.3313 -43.2191 -43.1929
    -4.6244  -4.3215   4.1208   4.1232   5.5240   5.5629   5.9420   6.4046
     7.2398   8.5863   8.6919   9.1346   9.2489   9.3071  10.5428  10.7946
    10.9895  11.4199

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0012   1.0833   1.0260   0.9395   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3822 0.0000 (  7612 PWs)   bands (ev):

   -77.3356 -77.3226 -43.4156 -43.4123 -43.3588 -43.3555 -43.2129 -43.1988
    -4.5908  -4.0490   4.4004   4.4646   4.6392   5.6178   5.7945   6.0970
     7.6951   8.3154   8.6807   8.7921   8.8780   8.8926  10.3763  10.4515
    10.7904  11.5065

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0010   1.0056   1.0163   1.0191   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3822 0.1145 (  7625 PWs)   bands (ev):

   -77.3356 -77.3226 -43.4156 -43.4123 -43.3588 -43.3555 -43.2129 -43.1988
    -4.5565  -4.0792   4.0553   4.2456   5.1178   5.7346   5.7692   6.1228
     7.6902   8.3217   8.6584   8.7909   8.8685   8.8943  10.3588  10.7257
    10.8403  11.4900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0007   1.0055   1.0146   1.0194   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3822 0.2289 (  7615 PWs)   bands (ev):

   -77.3355 -77.3226 -43.4156 -43.4123 -43.3588 -43.3555 -43.2129 -43.1988
    -4.4678  -4.1598   3.7735   3.9555   5.6000   5.7273   5.8885   6.1656
     7.6803   8.3514   8.5856   8.7886   8.8597   8.8934  10.5967  10.9619
    11.0341  11.4342

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0053   1.0132   1.0192   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3822-0.3434 (  7600 PWs)   bands (ev):

   -77.3355 -77.3226 -43.4156 -43.4123 -43.3588 -43.3555 -43.2129 -43.1988
    -4.3947  -4.2289   3.7026   3.8081   5.7092   5.8516   5.8881   6.1843
     7.6752   8.3892   8.5220   8.7875   8.8591   8.8915  10.9238  10.9780
    11.0453  11.3832

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0131   1.0188   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5096 0.0000 (  7614 PWs)   bands (ev):

   -77.3291 -77.3291 -43.3878 -43.3878 -43.3839 -43.3839 -43.2058 -43.2058
    -4.2639  -4.2639   4.2118   4.2118   5.2693   5.2693   5.9466   5.9466
     8.2315   8.2315   8.4301   8.4301   8.7617   8.7617  10.3242  10.3242
    11.1367  11.1367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0036   1.0036   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5096 0.1145 (  7644 PWs)   bands (ev):

   -77.3291 -77.3291 -43.3878 -43.3878 -43.3839 -43.3839 -43.2058 -43.2058
    -4.2582  -4.2582   3.9940   3.9940   5.5056   5.5056   5.9448   5.9448
     8.2275   8.2275   8.4322   8.4322   8.7400   8.7400  10.4704  10.4704
    11.1666  11.1666

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0026   1.0026   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5096 0.2289 (  7610 PWs)   bands (ev):

   -77.3291 -77.3291 -43.3878 -43.3878 -43.3839 -43.3839 -43.2058 -43.2058
    -4.2469  -4.2469   3.6935   3.6935   5.8420   5.8420   5.9411   5.9411
     8.2197   8.2197   8.4372   8.4372   8.6956   8.6956  10.8178  10.8178
    11.2277  11.2277

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0013   1.0013   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5096-0.3434 (  7632 PWs)   bands (ev):

   -77.3291 -77.3291 -43.3878 -43.3878 -43.3839 -43.3839 -43.2058 -43.2058
    -4.2411  -4.2411   3.5743   3.5743   5.9393   5.9393   5.9787   5.9787
     8.2158   8.2158   8.4403   8.4403   8.6723   8.6723  11.0345  11.0345
    11.2590  11.2590

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0009   1.0009   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.1274 0.0000 (  7619 PWs)   bands (ev):

   -77.3436 -77.3147 -43.4612 -43.4343 -43.3346 -43.3074 -43.2219 -43.1903
    -5.0932  -3.9562   3.7471   5.1584   5.4484   5.6526   5.7288   6.1789
     7.0445   8.7860   8.8370   8.8447   9.4678   9.4918  10.4818  10.8182
    11.2732  11.5607

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0051   1.0100   1.0110   0.5396   0.4746   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.1274 0.1145 (  7608 PWs)   bands (ev):

   -77.3436 -77.3147 -43.4612 -43.4343 -43.3346 -43.3074 -43.2219 -43.1903
    -5.0344  -4.0351   3.8179   5.0024   5.4623   5.5224   5.8840   6.2749
     7.0427   8.7995   8.8579   8.8965   9.4662   9.4970  10.4960  10.5297
    11.3803  11.5566

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0062   1.0129   1.0199   0.5440   0.4608   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.1274 0.2289 (  7623 PWs)   bands (ev):

   -77.3436 -77.3147 -43.4612 -43.4343 -43.3346 -43.3074 -43.2219 -43.1903
    -4.8780  -4.2313   4.0157   4.6960   5.4159   5.4510   6.0423   6.4363
     7.0378   8.8139   8.8871   9.0481   9.4634   9.5080  10.3055  10.5455
    11.0256  11.6519

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0075   1.0179   1.0657   0.5517   0.4319   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.1274-0.3434 (  7606 PWs)   bands (ev):

   -77.3436 -77.3147 -43.4612 -43.4343 -43.3346 -43.3074 -43.2219 -43.1903
    -4.7460  -4.3828   4.2294   4.4411   5.3787   5.4393   6.1064   6.5063
     7.0346   8.8206   8.9034   9.1321   9.4620   9.5142  10.2643  10.6149
    10.8128  11.5900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0082   1.0213   1.0833   0.5556   0.4159   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.2548 0.0000 (  7605 PWs)   bands (ev):

   -77.3401 -77.3181 -43.4585 -43.4087 -43.3617 -43.3114 -43.2181 -43.1938
    -4.8499  -3.9481   4.1576   4.7238   5.0387   5.6470   5.7333   6.1117
     7.2918   8.3393   8.7219   8.8311   9.2190   9.2477  10.4509  10.7434
    10.7745  11.3365

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0020   1.0093   1.0542   1.0273   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.2548 0.1145 (  7599 PWs)   bands (ev):

   -77.3401 -77.3181 -43.4585 -43.4087 -43.3617 -43.3114 -43.2181 -43.1938
    -4.8002  -4.0070   4.1071   4.6088   5.1633   5.6147   5.7468   6.1939
     7.2855   8.3738   8.7284   8.8567   9.2176   9.2497  10.4090  10.5216
    11.0542  11.3359

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0022   1.0127   1.0552   1.0250   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.2548 0.2289 (  7616 PWs)   bands (ev):

   -77.3401 -77.3181 -43.4585 -43.4087 -43.3617 -43.3114 -43.2181 -43.1939
    -4.6685  -4.1569   4.0716   4.3844   5.3730   5.5690   5.7394   6.3347
     7.2722   8.4745   8.7077   8.9098   9.2151   9.2526  10.3882  10.5106
    10.8899  11.5608

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0228   1.0570   1.0216   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.2548-0.3434 (  7614 PWs)   bands (ev):

   -77.3401 -77.3181 -43.4585 -43.4087 -43.3617 -43.3114 -43.2181 -43.1939
    -4.5575  -4.2771   4.1192   4.2266   5.4519   5.6220   5.6709   6.3965
     7.2653   8.5762   8.6444   8.9352   9.2141   9.2535  10.4829  10.4830
    10.7703  11.6210

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0005   1.0291   1.0577   1.0206   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.3822 0.0000 (  7621 PWs)   bands (ev):

   -77.3350 -77.3231 -43.4446 -43.3923 -43.3794 -43.3267 -43.2123 -43.1992
    -4.5207  -4.0130   4.2957   4.4024   4.7664   5.7176   5.8321   6.0363
     7.6706   8.0850   8.6002   8.6401   8.9054   9.0222  10.2118  10.4143
    10.7562  11.1170

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0569   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.3822 0.1145 (  7611 PWs)   bands (ev):

   -77.3350 -77.3231 -43.4446 -43.3923 -43.3794 -43.3267 -43.2123 -43.1992
    -4.4883  -4.0414   4.0969   4.2249   5.0670   5.6881   5.8850   6.0869
     7.6596   8.1175   8.5902   8.6442   8.9041   9.0192  10.2496  10.3985
    10.9433  11.1367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0215   1.0559   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.3822 0.2289 (  7606 PWs)   bands (ev):

   -77.3350 -77.3231 -43.4446 -43.3923 -43.3794 -43.3267 -43.2123 -43.1992
    -4.4047  -4.1172   3.8433   4.0195   5.4170   5.6413   5.9236   6.1948
     7.6405   8.2007   8.5411   8.6533   8.9019   9.0184  10.3481  10.4423
    11.0719  11.3624

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0210   1.0556   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274 0.3822-0.3434 (  7620 PWs)   bands (ev):

   -77.3350 -77.3231 -43.4446 -43.3923 -43.3794 -43.3267 -43.2123 -43.1992
    -4.3356  -4.1824   3.7576   3.9227   5.5911   5.6093   5.8990   6.2516
     7.6322   8.2637   8.4899   8.6588   8.9009   9.0209  10.3827  10.5085
    11.0726  11.5330

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0007   1.0208   1.0565   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274-0.5096 0.0000 (  7640 PWs)   bands (ev):

   -77.3291 -77.3291 -43.4215 -43.4215 -43.3507 -43.3507 -43.2057 -43.2057
    -4.2100  -4.2100   4.1390   4.1390   5.3845   5.3845   5.9418   5.9418
     7.9939   7.9939   8.5078   8.5078   8.7889   8.7889  10.2135  10.2136
    10.8958  10.8958

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0054   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274-0.5096 0.1145 (  7614 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4215 -43.4215 -43.3507 -43.3507 -43.2057 -43.2057
    -4.2050  -4.2050   3.9930   3.9930   5.4940   5.4940   5.9761   5.9761
     7.9974   7.9974   8.4995   8.4995   8.7921   8.7921  10.2621  10.2621
    10.9975  10.9975

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274-0.5096 0.2289 (  7604 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4215 -43.4215 -43.3507 -43.3507 -43.2057 -43.2057
    -4.1947  -4.1947   3.7618   3.7618   5.6328   5.6328   6.0603   6.0603
     8.0089   8.0089   8.4789   8.4789   8.7972   8.7972  10.3657  10.3657
    11.2235  11.2235

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1274-0.5096-0.3434 (  7608 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4215 -43.4215 -43.3507 -43.3507 -43.2057 -43.2057
    -4.1896  -4.1896   3.6642   3.6642   5.6772   5.6772   6.1074   6.1074
     8.0172   8.0172   8.4664   8.4664   8.7990   8.7990  10.4207  10.4207
    11.3496  11.3496

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2548 0.2548 0.0000 (  7593 PWs)   bands (ev):

   -77.3375 -77.3206 -43.4688 -43.3949 -43.3768 -43.3022 -43.2151 -43.1965
    -4.6277  -3.9122   4.3569   4.5656   4.6674   5.8128   5.8382   6.0130
     7.4341   7.9852   8.4687   8.5628   9.1053   9.2223  10.4931  10.5387
    10.6569  10.7479

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0807   1.0515   0.0000   0.0000
     0.0000   0.0000

          k = 0.2548 0.2548 0.1145 (  7608 PWs)   bands (ev):

   -77.3375 -77.3206 -43.4688 -43.3949 -43.3768 -43.3022 -43.2151 -43.1965
    -4.5862  -3.9570   4.2681   4.5248   4.7356   5.7595   5.8079   6.1256
     7.4158   8.0560   8.4876   8.5780   9.1050   9.2223  10.3618  10.3931
    10.7076  10.9899

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0002   1.0806   1.0515   0.0000   0.0000
     0.0000   0.0000

          k = 0.2548 0.2548 0.2289 (  7608 PWs)   bands (ev):

   -77.3375 -77.3206 -43.4689 -43.3949 -43.3768 -43.3022 -43.2151 -43.1965
    -4.4768  -4.0730   4.1019   4.4782   4.9202   5.5536   5.7878   6.2984
     7.3844   8.2354   8.5293   8.5698   9.1042   9.2228  10.1031  10.3768
    10.7359  11.3579

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0805   1.0511   0.0001   0.0000
     0.0000   0.0000

          k = 0.2548 0.2548-0.3434 (  7620 PWs)   bands (ev):

   -77.3375 -77.3206 -43.4689 -43.3949 -43.3768 -43.3022 -43.2151 -43.1965
    -4.3844  -4.1689   4.0287   4.4597   5.0933   5.3696   5.7773   6.3629
     7.3711   8.3855   8.5021   8.5527   9.1036   9.2234   9.9880  10.4107
    10.7435  11.5468

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0804   1.0506   0.0014   0.0000
     0.0000   0.0000

          k = 0.2548 0.3822 0.0000 (  7616 PWs)   bands (ev):

   -77.3336 -77.3244 -43.4666 -43.4267 -43.3461 -43.3057 -43.2106 -43.2006
    -4.3348  -3.9317   4.0283   4.1670   5.1225   5.9190   5.9541   5.9820
     7.6702   7.7777   8.2005   8.3289   8.9541   9.1962  10.0277  10.2051
    10.6170  10.6781

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0344   1.0687   0.0007   0.0000
     0.0000   0.0000

          k = 0.2548 0.3822 0.1145 (  7600 PWs)   bands (ev):

   -77.3336 -77.3244 -43.4666 -43.4267 -43.3461 -43.3057 -43.2106 -43.2006
    -4.3086  -3.9542   3.9895   4.1838   5.0428   5.7593   6.0182   6.0926
     7.6269   7.8531   8.2317   8.3480   8.9540   9.1888  10.0121  10.0730
    10.7356  10.8197

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0344   1.0723   0.0009   0.0003
     0.0000   0.0000

          k = 0.2548 0.3822 0.2289 (  7597 PWs)   bands (ev):

   -77.3336 -77.3244 -43.4666 -43.4267 -43.3461 -43.3057 -43.2106 -43.2006
    -4.2408  -4.0146   3.9030   4.2077   5.0111   5.5266   6.0098   6.2441
     7.5853   7.9784   8.2992   8.3668   8.9537   9.1772   9.8507  10.0559
    10.8394  11.1392

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0343   1.0768   0.0132   0.0004
     0.0000   0.0000

          k = 0.2548 0.3822-0.3434 (  7608 PWs)   bands (ev):

   -77.3336 -77.3244 -43.4666 -43.4267 -43.3461 -43.3057 -43.2106 -43.2006
    -4.1844  -4.0673   3.8566   4.2144   5.0667   5.3811   5.9922   6.2949
     7.5725   8.0455   8.3443   8.3537   8.9533   9.1732   9.7714  10.0709
    10.8706  11.3060

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0342   1.0780   0.0386   0.0003
     0.0000   0.0000

          k = 0.2548-0.5096 0.0000 (  7610 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4519 -43.4519 -43.3212 -43.3212 -43.2056 -43.2056
    -4.0742  -4.0742   3.9195   3.9195   5.6903   5.6903   5.9657   5.9657
     7.7857   7.7857   8.1587   8.1587   8.9998   8.9998   9.9164   9.9164
    10.6531  10.6531

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0492   1.0492   0.0048   0.0048
     0.0000   0.0000

          k = 0.2548-0.5096 0.1145 (  7616 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4519 -43.4519 -43.3212 -43.3212 -43.2056 -43.2056
    -4.0706  -4.0706   3.9089   3.9089   5.5376   5.5376   6.0783   6.0783
     7.7844   7.7844   8.1925   8.1925   8.9973   8.9973   9.8711   9.8711
    10.7839  10.7839

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0483   1.0483   0.0098   0.0098
     0.0000   0.0000

          k = 0.2548-0.5096 0.2289 (  7584 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4519 -43.4519 -43.3212 -43.3212 -43.2056 -43.2056
    -4.0635  -4.0635   3.8831   3.8831   5.3727   5.3727   6.1640   6.1640
     7.7904   7.7904   8.2557   8.2557   8.9930   8.9930   9.8078   9.8078
    10.9923  10.9923

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0469   1.0469   0.0241   0.0241
     0.0000   0.0000

          k = 0.2548-0.5096-0.3434 (  7604 PWs)   bands (ev):

   -77.3290 -77.3290 -43.4519 -43.4519 -43.3212 -43.3212 -43.2056 -43.2056
    -4.0600  -4.0600   3.8679   3.8679   5.3168   5.3168   6.1814   6.1814
     7.7962   7.7962   8.2860   8.2860   8.9913   8.9913   9.7833   9.7833
    11.0729  11.0729

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0463   1.0463   0.0332   0.0332
     0.0000   0.0000

          k = 0.3822 0.3822 0.0000 (  7607 PWs)   bands (ev):

   -77.3314 -77.3265 -43.4765 -43.4549 -43.3189 -43.2970 -43.2082 -43.2028
    -4.1044  -3.8772   3.7462   3.8288   5.6182   5.9700   5.9939   6.2109
     7.6632   7.7594   7.8304   7.9839   8.9640   9.2809   9.6862   9.8321
    10.5460  10.5727

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0375   0.9836   0.1016   0.0172
     0.0000   0.0000

          k = 0.3822 0.3822 0.1145 (  7618 PWs)   bands (ev):

   -77.3314 -77.3265 -43.4765 -43.4549 -43.3189 -43.2970 -43.2082 -43.2028
    -4.0888  -3.8893   3.7755   3.9091   5.3546   5.8376   6.1309   6.1776
     7.6315   7.8045   7.8768   8.0331   8.9552   9.2806   9.6474   9.7108
    10.6307  10.6927

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   0.9840   0.1488   0.0783
     0.0000   0.0000

          k = 0.3822 0.3822 0.2289 (  7615 PWs)   bands (ev):

   -77.3314 -77.3265 -43.4765 -43.4549 -43.3189 -43.2970 -43.2082 -43.2028
    -4.0487  -3.9224   3.8445   4.1120   5.0234   5.4955   6.1129   6.2442
     7.6026   7.8758   7.9606   8.1187   8.9331   9.2803   9.5383   9.5733
    10.7375  10.9082

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9845   0.3562   0.2778
     0.0000   0.0000

          k = 0.3822 0.3822-0.3434 (  7612 PWs)   bands (ev):

   -77.3314 -77.3265 -43.4765 -43.4549 -43.3189 -43.2970 -43.2082 -43.2028
    -4.0154  -3.9522   3.8869   4.2557   4.8826   5.2872   6.0830   6.2666
     7.5948   7.9096   7.9997   8.1574   8.9193   9.2803   9.4719   9.5373
    10.7749  10.9992

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0250   0.9845   0.5284   0.3587
     0.0000   0.0000

          k = 0.3822-0.5096 0.0000 (  7610 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4724 -43.4724 -43.3017 -43.3017 -43.2054 -43.2054
    -3.9289  -3.9289   3.6465   3.6465   5.9932   5.9932   6.0913   6.0913
     7.7426   7.7426   7.7841   7.7841   9.1117   9.1117   9.5530   9.5530
    10.5568  10.5568

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0816   1.0816   0.3221   0.3221
     0.0000   0.0000

          k = 0.3822-0.5096 0.1145 (  7620 PWs)   bands (ev):

   -77.3290 -77.3289 -43.4724 -43.4724 -43.3017 -43.3017 -43.2054 -43.2054
    -3.9272  -3.9272   3.7106   3.7106   5.7233   5.7233   6.1876   6.1876
     7.7238   7.7238   7.8525   7.8525   9.0935   9.0935   9.4955   9.4955
    10.6481  10.6481

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0784   1.0784   0.4647   0.4647
     0.0000   0.0000

          k = 0.3822-0.5096 0.2289 (  7612 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4724 -43.4724 -43.3017 -43.3017 -43.2054 -43.2054
    -3.9237  -3.9237   3.8670   3.8670   5.3570   5.3570   6.1914   6.1914
     7.7177   7.7177   7.9539   7.9539   9.0463   9.0463   9.4128   9.4128
    10.7836  10.7836

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0651   1.0651   0.6912   0.6912
     0.0000   0.0000

          k = 0.3822-0.5096-0.3434 (  7596 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4724 -43.4724 -43.3017 -43.3017 -43.2054 -43.2054
    -3.9220  -3.9220   3.9691   3.9691   5.1730   5.1730   6.1758   6.1758
     7.7174   7.7174   8.0010   8.0010   9.0167   9.0167   9.3830   9.3830
    10.8340  10.8340

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0550   1.0550   0.7699   0.7699
     0.0000   0.0000

          k =-0.5096-0.5096 0.0000 (  7672 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4796 -43.4796 -43.2949 -43.2949 -43.2053 -43.2053
    -3.8655  -3.8655   3.5205   3.5205   6.0435   6.0435   6.2551   6.2551
     7.5733   7.5733   7.8482   7.8482   9.1399   9.1399   9.3216   9.3216
    10.5397  10.5397

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0832   1.0832   0.9117   0.9117
     0.0000   0.0000

          k =-0.5096-0.5096 0.1145 (  7632 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4796 -43.4796 -43.2949 -43.2949 -43.2053 -43.2053
    -3.8646  -3.8646   3.6020   3.6020   5.8512   5.8512   6.2245   6.2245
     7.6361   7.6361   7.8393   7.8393   9.0597   9.0598   9.3213   9.3213
    10.6154  10.6154

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0694   1.0694   0.9122   0.9122
     0.0000   0.0000

          k =-0.5096-0.5096 0.2289 (  7600 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4796 -43.4796 -43.2949 -43.2949 -43.2053 -43.2053
    -3.8629  -3.8629   3.8046   3.8046   5.4564   5.4564   6.1646   6.1646
     7.7379   7.7379   7.8233   7.8233   8.9292   8.9292   9.3208   9.3208
    10.7304  10.7305

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0275   1.0275   0.9133   0.9133
     0.0000   0.0000

          k =-0.5096-0.5096-0.3434 (  7584 PWs)   bands (ev):

   -77.3289 -77.3289 -43.4796 -43.4796 -43.2949 -43.2949 -43.2053 -43.2053
    -3.8620  -3.8620   3.9424   3.9424   5.2328   5.2328   6.1352   6.1352
     7.7815   7.7815   7.8160   7.8160   8.8737   8.8737   9.3205   9.3205
    10.7755  10.7755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0155   1.0155   0.9138   0.9138
     0.0000   0.0000

     the Fermi energy is     9.5202 ev

!    total energy              =    -749.74973212 Ry
     Harris-Foulkes estimate   =    -749.74973212 Ry
     estimated scf accuracy    <          9.5E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -478.93563638 Ry
     hartree contribution      =     257.55306698 Ry
     xc contribution           =    -129.77276026 Ry
     ewald contribution        =    -243.10772620 Ry
     one-center paw contrib.   =    -155.49158423 Ry
     smearing contrib. (-TS)   =       0.00490797 Ry

     convergence has been achieved in  26 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00009375
     atom    4 type  2   force =     0.00000000    0.00000000    0.00009375
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28551759
     atom    4 type  2   force =     0.00000000    0.00000000    0.28551759
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.86621960
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.86621960
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000  -18.61350609
     atom    4 type  2   force =    -0.00000000   -0.00000000   18.61350609
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03271031
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03271031
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000    0.00000002
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.00000002

     Total force =     0.000133     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.15
  -0.00000618  -0.00000000   0.00000000         -0.91     -0.00      0.00
  -0.00000000  -0.00000618   0.00000000         -0.00     -0.91      0.00
   0.00000000   0.00000000   0.00000923          0.00      0.00      1.36

     kinetic stress (kbar)  27126.74     -0.00      0.00
                               -0.00  27126.74      0.00
                                0.00      0.00  27135.95

     local   stress (kbar) -48456.51      0.00      0.00
                                0.00 -48456.51     -0.00
                                0.00     -0.00  80657.63

     nonloc. stress (kbar) -16064.58     -0.00      0.00
                               -0.00 -16064.58      0.00
                                0.00      0.00 -15855.70

     hartree stress (kbar)  44849.72     -0.00     -0.00
                               -0.00  44849.72     -0.00
                               -0.00     -0.00 -14658.25

     exc-cor stress (kbar)  12583.19      0.00      0.00
                                0.00  12583.19      0.00
                                0.00      0.00  12580.09

     corecor stress (kbar) -19721.10      0.00     -0.00
                                0.00 -19721.10     -0.00
                               -0.00     -0.00 -19731.68

     ewald   stress (kbar)   -339.50      0.00     -0.00
                                0.00   -339.50      0.00
                               -0.00      0.00 -70153.36

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.13     -0.00      0.00
                               -0.00     21.13      0.00
                                0.00      0.00     26.68



     number of scf cycles    =   6
     number of bfgs steps    =   5

     enthalpy old            =    -749.7496935804 Ry
     enthalpy new            =    -749.7497321190 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0052852785 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    504.53781 a.u.^3 (    74.76479 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.690677318  -0.000000000   0.000000000
  -0.000000000   3.690677318   0.000000000
   0.000000000   0.000000000   5.488895455

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.845338659   1.845338659   0.000000000
Se      -0.000000000   1.845338659   1.412891580
Se       1.845338659  -0.000000000   4.076003875



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   43.96951, renormalised to   44.00000

     total cpu time spent up to now is      852.9 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is      857.2 secs

     total energy              =    -749.74246108 Ry
     Harris-Foulkes estimate   =    -750.05016082 Ry
     estimated scf accuracy    <       0.00732584 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-05,  avg # of iterations =  3.4

     total cpu time spent up to now is      860.3 secs

     total energy              =    -749.73105506 Ry
     Harris-Foulkes estimate   =    -749.78044845 Ry
     estimated scf accuracy    <       0.27944260 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is      863.2 secs

     total energy              =    -749.74984436 Ry
     Harris-Foulkes estimate   =    -749.75030344 Ry
     estimated scf accuracy    <       0.00647017 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      865.9 secs

     total energy              =    -749.74968251 Ry
     Harris-Foulkes estimate   =    -749.74996406 Ry
     estimated scf accuracy    <       0.00306726 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      868.5 secs

     total energy              =    -749.74968277 Ry
     Harris-Foulkes estimate   =    -749.74977919 Ry
     estimated scf accuracy    <       0.00089273 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-06,  avg # of iterations =  2.7

     total cpu time spent up to now is      871.2 secs

     total energy              =    -749.74974993 Ry
     Harris-Foulkes estimate   =    -749.74973642 Ry
     estimated scf accuracy    <       0.00016855 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is      873.9 secs

     total energy              =    -749.74977893 Ry
     Harris-Foulkes estimate   =    -749.74976113 Ry
     estimated scf accuracy    <       0.00027010 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      876.7 secs

     total energy              =    -749.74977618 Ry
     Harris-Foulkes estimate   =    -749.74978201 Ry
     estimated scf accuracy    <       0.00043785 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      879.3 secs

     total energy              =    -749.74975448 Ry
     Harris-Foulkes estimate   =    -749.74977682 Ry
     estimated scf accuracy    <       0.00038423 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      882.0 secs

     total energy              =    -749.74971994 Ry
     Harris-Foulkes estimate   =    -749.74975761 Ry
     estimated scf accuracy    <       0.00020257 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      884.6 secs

     total energy              =    -749.74973648 Ry
     Harris-Foulkes estimate   =    -749.74973685 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is      887.7 secs

     total energy              =    -749.74973808 Ry
     Harris-Foulkes estimate   =    -749.74973807 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      890.3 secs

     total energy              =    -749.74973808 Ry
     Harris-Foulkes estimate   =    -749.74973809 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      892.9 secs

     total energy              =    -749.74973807 Ry
     Harris-Foulkes estimate   =    -749.74973809 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      895.6 secs

     total energy              =    -749.74973803 Ry
     Harris-Foulkes estimate   =    -749.74973807 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-10,  avg # of iterations =  2.1

     total cpu time spent up to now is      898.3 secs

     total energy              =    -749.74973805 Ry
     Harris-Foulkes estimate   =    -749.74973808 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      901.0 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-13,  avg # of iterations =  4.5

     total cpu time spent up to now is      904.1 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.13E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      907.0 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      909.8 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          4.5E-12 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      912.4 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          6.8E-13 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      915.0 secs

     total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          1.7E-14 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      917.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3374 -77.3032 -43.4488 -43.4488 -43.2988 -43.2988 -43.2183 -43.1808
    -5.2640  -3.9698   3.4585   5.3137   5.5820   5.5820   6.3177   6.3177
     6.8714   8.8014   8.8469   9.6814   9.7374   9.7374  10.3023  10.4782
    12.0511  12.0511

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0053   1.0097   0.1212   0.0671   0.0671   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1143 (  7587 PWs)   bands (ev):

   -77.3374 -77.3032 -43.4488 -43.4488 -43.2988 -43.2988 -43.2183 -43.1808
    -5.1998  -4.0632   3.5804   5.2068   5.5172   5.5172   6.4088   6.4088
     6.8718   8.8486   8.8664   9.6811   9.7657   9.7657  10.0671  10.4782
    11.8886  11.8886

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0099   1.0123   0.1215   0.0482   0.0482   0.0004   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2286 (  7608 PWs)   bands (ev):

   -77.3374 -77.3032 -43.4488 -43.4488 -43.2988 -43.2988 -43.2183 -43.1809
    -5.0282  -4.2916   3.8945   4.9159   5.4162   5.4162   6.5636   6.5636
     6.8724   8.9064   8.9340   9.6805   9.7824   9.8363   9.8363  10.4782
    11.5722  11.5722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0193   1.0255   0.1222   0.0393   0.0194   0.0194   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3430 (  7616 PWs)   bands (ev):

   -77.3374 -77.3033 -43.4488 -43.4488 -43.2988 -43.2988 -43.2183 -43.1809
    -4.8837  -4.4639   4.1640   4.6547   5.3743   5.3743   6.6331   6.6331
     6.8727   8.9269   8.9663   9.6802   9.6989   9.8817   9.8817  10.4782
    11.4126  11.4126

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0238   1.0343   0.1226   0.1015   0.0101   0.0101   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.0000 (  7597 PWs)   bands (ev):

   -77.3361 -77.3045 -43.4436 -43.4431 -43.3051 -43.3046 -43.2168 -43.1822
    -5.1730  -3.9605   3.6052   5.3732   5.3761   5.6074   5.9676   6.2980
     6.9727   8.7985   8.8212   9.2463   9.5718   9.6305  10.4823  10.6626
    11.3961  11.9935

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0051   1.0070   1.0415   0.3082   0.1938   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.1143 (  7613 PWs)   bands (ev):

   -77.3361 -77.3045 -43.4436 -43.4431 -43.3051 -43.3046 -43.2168 -43.1822
    -5.1114  -4.0463   3.6998   5.1424   5.4284   5.5482   6.0925   6.3786
     6.9721   8.8228   8.8462   9.2590   9.5712   9.6488  10.4168  10.4991
    11.5116  11.8560

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0071   1.0096   1.0287   0.3094   0.1649   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.2286 (  7616 PWs)   bands (ev):

   -77.3361 -77.3045 -43.4436 -43.4431 -43.3051 -43.3046 -43.2168 -43.1822
    -4.9475  -4.2581   3.9515   4.8018   5.3999   5.4551   6.2879   6.5160
     6.9701   8.8592   8.8864   9.3256   9.5698   9.6900  10.1840  10.5479
    11.3567  11.5734

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0113   1.0155   0.9285   0.3126   0.1111   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275-0.3430 (  7616 PWs)   bands (ev):

   -77.3361 -77.3045 -43.4436 -43.4431 -43.3051 -43.3046 -43.2168 -43.1822
    -4.8091  -4.4199   4.1891   4.5357   5.3811   5.4162   6.3722   6.5780
     6.9684   8.8799   8.8905   9.3852   9.5686   9.7134  10.1256  10.5865
    11.2059  11.4203

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0144   1.0162   0.7963   0.3154   0.0873   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2550 0.0000 (  7615 PWs)   bands (ev):

   -77.3324 -77.3082 -43.4288 -43.4269 -43.3228 -43.3209 -43.2125 -43.1861
    -4.9223  -3.9606   4.0246   4.8851   5.1192   5.6081   5.6843   6.2324
     7.2627   8.5155   8.7699   9.0618   9.2681   9.3006  10.5691  10.6144
    10.7936  11.8147

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0034   1.0660   1.0182   0.9723   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2550 0.1143 (  7597 PWs)   bands (ev):

   -77.3324 -77.3082 -43.4288 -43.4269 -43.3228 -43.3209 -43.2125 -43.1861
    -4.8700  -4.0242   3.9856   4.7127   5.2670   5.6397   5.7073   6.2878
     7.2594   8.5166   8.7737   9.0812   9.2673   9.3053  10.4041  10.6119
    11.0992  11.7353

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0036   1.0720   1.0191   0.9647   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2550 0.2286 (  7626 PWs)   bands (ev):

   -77.3324 -77.3082 -43.4288 -43.4269 -43.3228 -43.3209 -43.2125 -43.1861
    -4.7315  -4.1855   3.9863   4.4026   5.4833   5.5677   5.8732   6.3819
     7.2521   8.5459   8.7434   9.1231   9.2657   9.3150  10.4041  10.7245
    11.1644  11.5482

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0023   1.0815   1.0211   0.9480   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2550-0.3430 (  7616 PWs)   bands (ev):

   -77.3324 -77.3082 -43.4288 -43.4269 -43.3228 -43.3209 -43.2125 -43.1861
    -4.6145  -4.3137   4.1290   4.1323   5.5371   5.5663   5.9545   6.4240
     7.2478   8.5904   8.6945   9.1434   9.2647   9.3200  10.5438  10.8075
    10.9956  11.4276

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0002   1.0010   1.0832   1.0223   0.9389   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.0000 (  7612 PWs)   bands (ev):

   -77.3268 -77.3137 -43.4060 -43.4026 -43.3486 -43.3452 -43.2063 -43.1920
    -4.5806  -4.0393   4.4068   4.4719   4.6434   5.6244   5.8088   6.1154
     7.7040   8.3242   8.6843   8.8038   8.8910   8.9019  10.3833  10.4553
    10.8017  11.5166

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0009   1.0055   1.0163   1.0184   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.1143 (  7625 PWs)   bands (ev):

   -77.3268 -77.3137 -43.4060 -43.4026 -43.3486 -43.3452 -43.2063 -43.1920
    -4.5464  -4.0695   4.0627   4.2520   5.1231   5.7407   5.7837   6.1410
     7.6991   8.3298   8.6614   8.8026   8.8818   8.9041  10.3635  10.7318
    10.8515  11.4998

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0054   1.0147   1.0188   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.2286 (  7615 PWs)   bands (ev):

   -77.3268 -77.3137 -43.4060 -43.4026 -43.3486 -43.3452 -43.2063 -43.1920
    -4.4576  -4.1504   3.7815   3.9631   5.6052   5.7420   5.8944   6.1838
     7.6892   8.3578   8.5883   8.8003   8.8739   8.9032  10.6011  10.9729
    11.0409  11.4434

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0053   1.0134   1.0186   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826-0.3430 (  7600 PWs)   bands (ev):

   -77.3268 -77.3137 -43.4060 -43.4026 -43.3486 -43.3452 -43.2063 -43.1920
    -4.3844  -4.2198   3.7108   3.8162   5.7239   5.8550   5.8960   6.2024
     7.6842   8.3945   8.5248   8.7993   8.8736   8.9012  10.9284  10.9845
    11.0564  11.3918

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0134   1.0183   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.0000 (  7614 PWs)   bands (ev):

   -77.3202 -77.3202 -43.3779 -43.3779 -43.3739 -43.3739 -43.1991 -43.1991
    -4.2535  -4.2535   4.2174   4.2174   5.2749   5.2749   5.9631   5.9631
     8.2416   8.2417   8.4404   8.4405   8.7692   8.7692  10.3289  10.3289
    11.1474  11.1474

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0034   1.0034   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.1143 (  7644 PWs)   bands (ev):

   -77.3202 -77.3202 -43.3779 -43.3779 -43.3739 -43.3739 -43.1991 -43.1991
    -4.2479  -4.2479   4.0004   4.0004   5.5108   5.5108   5.9613   5.9613
     8.2377   8.2377   8.4417   8.4417   8.7480   8.7480  10.4755  10.4755
    11.1771  11.1771

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0024   1.0024   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.2286 (  7610 PWs)   bands (ev):

   -77.3202 -77.3202 -43.3779 -43.3779 -43.3739 -43.3739 -43.1991 -43.1991
    -4.2366  -4.2366   3.7007   3.7007   5.8470   5.8470   5.9576   5.9576
     8.2299   8.2299   8.4446   8.4446   8.7050   8.7050  10.8237  10.8237
    11.2377  11.2377

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0012   1.0012   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101-0.3430 (  7632 PWs)   bands (ev):

   -77.3202 -77.3202 -43.3779 -43.3779 -43.3739 -43.3739 -43.1991 -43.1991
    -4.2310  -4.2310   3.5819   3.5819   5.9557   5.9557   5.9836   5.9836
     8.2261   8.2261   8.4464   8.4464   8.6828   8.6828  11.0412  11.0412
    11.2688  11.2688

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0008   1.0008   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.0000 (  7619 PWs)   bands (ev):

   -77.3349 -77.3057 -43.4520 -43.4248 -43.3242 -43.2967 -43.2154 -43.1834
    -5.0841  -3.9483   3.7495   5.1685   5.4542   5.6632   5.7465   6.1967
     7.0521   8.7841   8.8420   8.8545   9.4842   9.5046  10.4970  10.8261
    11.2802  11.5665

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0042   1.0091   1.0107   0.5291   0.4740   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.1143 (  7608 PWs)   bands (ev):

   -77.3349 -77.3057 -43.4520 -43.4248 -43.3242 -43.2967 -43.2154 -43.1834
    -5.0253  -4.0273   3.8215   5.0122   5.4684   5.5346   5.9002   6.2927
     7.0502   8.8011   8.8675   8.8976   9.4825   9.5099  10.5110  10.5360
    11.3864  11.5640

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0053   1.0125   1.0176   0.5339   0.4599   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.2286 (  7623 PWs)   bands (ev):

   -77.3349 -77.3057 -43.4520 -43.4248 -43.3242 -43.2967 -43.2154 -43.1835
    -4.8688  -4.2237   4.0216   4.7053   5.4276   5.4570   6.0594   6.4544
     7.0454   8.8170   8.8962   9.0477   9.4796   9.5210  10.3085  10.5602
    11.0324  11.6592

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0066   1.0173   1.0613   0.5417   0.4308   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275-0.3430 (  7606 PWs)   bands (ev):

   -77.3349 -77.3057 -43.4519 -43.4248 -43.3242 -43.2967 -43.2154 -43.1834
    -4.7364  -4.3757   4.2369   4.4497   5.3903   5.4452   6.1240   6.5246
     7.0422   8.8238   8.9122   9.1323   9.4783   9.5273  10.2649  10.6306
    10.8186  11.5972

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0072   1.0205   1.0826   0.5455   0.4147   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2550 0.0000 (  7605 PWs)   bands (ev):

   -77.3314 -77.3091 -43.4492 -43.3989 -43.3515 -43.3008 -43.2115 -43.1870
    -4.8403  -3.9392   4.1612   4.7326   5.0515   5.6538   5.7445   6.1285
     7.2998   8.3452   8.7218   8.8403   9.2345   9.2600  10.4642  10.7538
    10.7792  11.3437

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0089   1.0518   1.0275   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2550 0.1143 (  7599 PWs)   bands (ev):

   -77.3314 -77.3091 -43.4492 -43.3989 -43.3515 -43.3008 -43.2115 -43.1870
    -4.7905  -3.9982   4.1125   4.6176   5.1755   5.6231   5.7566   6.2106
     7.2936   8.3791   8.7293   8.8651   9.2331   9.2621  10.4172  10.5321
    11.0620  11.3444

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0018   1.0121   1.0530   1.0252   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2550 0.2286 (  7616 PWs)   bands (ev):

   -77.3314 -77.3091 -43.4492 -43.3989 -43.3515 -43.3008 -43.2115 -43.1870
    -4.6588  -4.1483   4.0797   4.3932   5.3849   5.5772   5.7492   6.3514
     7.2803   8.4787   8.7097   8.9173   9.2305   9.2650  10.3923  10.5207
    10.8999  11.5698

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0216   1.0549   1.0219   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2550-0.3430 (  7614 PWs)   bands (ev):

   -77.3314 -77.3091 -43.4492 -43.3989 -43.3515 -43.3008 -43.2115 -43.1870
    -4.5474  -4.2690   4.1291   4.2347   5.4640   5.6256   5.6850   6.4134
     7.2734   8.5799   8.6469   8.9427   9.2296   9.2658  10.4872  10.4888
    10.7832  11.6296

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0004   1.0278   1.0556   1.0210   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.0000 (  7621 PWs)   bands (ev):

   -77.3263 -77.3142 -43.4352 -43.3824 -43.3694 -43.3162 -43.2057 -43.1925
    -4.5103  -4.0030   4.3035   4.4114   4.7707   5.7240   5.8449   6.0524
     7.6796   8.0932   8.6027   8.6475   8.9195   9.0348  10.2211  10.4184
    10.7668  11.1260

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0221   1.0569   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.1143 (  7611 PWs)   bands (ev):

   -77.3263 -77.3142 -43.4352 -43.3824 -43.3694 -43.3162 -43.2057 -43.1925
    -4.4780  -4.0314   4.1054   4.2323   5.0739   5.6979   5.8942   6.1025
     7.6686   8.1252   8.5926   8.6515   8.9183   9.0316  10.2567  10.4061
    10.9534  11.1456

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0558   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.2286 (  7606 PWs)   bands (ev):

   -77.3263 -77.3142 -43.4352 -43.3824 -43.3694 -43.3162 -43.2057 -43.1925
    -4.3943  -4.1074   3.8519   4.0275   5.4269   5.6527   5.9300   6.2094
     7.6494   8.2073   8.5438   8.6603   8.9162   9.0305  10.3539  10.4513
    11.0822  11.3723

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0214   1.0554   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826-0.3430 (  7620 PWs)   bands (ev):

   -77.3263 -77.3142 -43.4352 -43.3824 -43.3694 -43.3162 -43.2057 -43.1925
    -4.3250  -4.1730   3.7664   3.9311   5.6043   5.6206   5.9030   6.2658
     7.6411   8.2697   8.4927   8.6657   8.9152   9.0329  10.3893  10.5165
    11.0834  11.5435

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0006   1.0212   1.0562   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.0000 (  7640 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4118 -43.4118 -43.3404 -43.3404 -43.1990 -43.1990
    -4.1995  -4.1995   4.1463   4.1463   5.3902   5.3902   5.9563   5.9563
     8.0040   8.0040   8.5126   8.5126   8.8016   8.8016  10.2193  10.2193
    10.9059  10.9059

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0054   1.0054   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.1143 (  7614 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4118 -43.4118 -43.3404 -43.3404 -43.1990 -43.1990
    -4.1944  -4.1944   4.0004   4.0004   5.5013   5.5013   5.9891   5.9891
     8.0073   8.0073   8.5041   8.5041   8.8047   8.8047  10.2686  10.2686
    11.0073  11.0073

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.2286 (  7604 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4118 -43.4118 -43.3404 -43.3404 -43.1990 -43.1990
    -4.1843  -4.1843   3.7697   3.7697   5.6436   5.6436   6.0701   6.0701
     8.0186   8.0186   8.4831   8.4831   8.8097   8.8097  10.3730  10.3730
    11.2339  11.2339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101-0.3430 (  7608 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4118 -43.4118 -43.3404 -43.3404 -43.1990 -43.1990
    -4.1792  -4.1792   3.6722   3.6722   5.6894   5.6894   6.1159   6.1159
     8.0267   8.0267   8.4705   8.4705   8.8116   8.8116  10.4282  10.4282
    11.3610  11.3610

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2550 0.2550 0.0000 (  7593 PWs)   bands (ev):

   -77.3288 -77.3117 -43.4597 -43.3850 -43.3667 -43.2915 -43.2084 -43.1897
    -4.6174  -3.9024   4.3675   4.5689   4.6817   5.8190   5.8483   6.0256
     7.4426   7.9896   8.4777   8.5640   9.1202   9.2347  10.5047  10.5527
    10.6618  10.7546

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0517   0.0000   0.0000
     0.0000   0.0000

          k = 0.2550 0.2550 0.1143 (  7608 PWs)   bands (ev):

   -77.3288 -77.3117 -43.4597 -43.3850 -43.3667 -43.2915 -43.2084 -43.1897
    -4.5759  -3.9473   4.2788   4.5295   4.7498   5.7699   5.8132   6.1388
     7.4243   8.0596   8.4963   8.5792   9.1198   9.2347  10.3694  10.4019
    10.7197  10.9993

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0517   0.0000   0.0000
     0.0000   0.0000

          k = 0.2550 0.2550 0.2286 (  7608 PWs)   bands (ev):

   -77.3288 -77.3117 -43.4597 -43.3850 -43.3667 -43.2915 -43.2084 -43.1897
    -4.4665  -4.0636   4.1127   4.4852   4.9341   5.5645   5.7920   6.3125
     7.3927   8.2376   8.5374   8.5712   9.1190   9.2352  10.1095  10.3837
    10.7511  11.3689

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0808   1.0513   0.0002   0.0000
     0.0000   0.0000

          k = 0.2550 0.2550-0.3430 (  7620 PWs)   bands (ev):

   -77.3288 -77.3117 -43.4597 -43.3850 -43.3667 -43.2915 -43.2084 -43.1897
    -4.3737  -4.1599   4.0397   4.4676   5.1075   5.3802   5.7810   6.3776
     7.3793   8.3866   8.5042   8.5604   9.1184   9.2358   9.9946  10.4169
    10.7594  11.5583

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0808   1.0508   0.0016   0.0000
     0.0000   0.0000

          k = 0.2550 0.3826 0.0000 (  7616 PWs)   bands (ev):

   -77.3248 -77.3155 -43.4574 -43.4171 -43.3358 -43.2950 -43.2040 -43.1939
    -4.3238  -3.9210   4.0383   4.1789   5.1270   5.9294   5.9638   5.9897
     7.6794   7.7844   8.2070   8.3314   8.9679   9.2088  10.0387  10.2108
    10.6293  10.6865

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0687   0.0007   0.0000
     0.0000   0.0000

          k = 0.2550 0.3826 0.1143 (  7600 PWs)   bands (ev):

   -77.3248 -77.3155 -43.4574 -43.4171 -43.3358 -43.2950 -43.2040 -43.1939
    -4.2977  -3.9436   3.9996   4.1950   5.0496   5.7691   6.0246   6.1035
     7.6358   7.8594   8.2378   8.3504   8.9678   9.2014  10.0208  10.0816
    10.7479  10.8294

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0723   0.0010   0.0003
     0.0000   0.0000

          k = 0.2550 0.3826 0.2286 (  7597 PWs)   bands (ev):

   -77.3248 -77.3155 -43.4574 -43.4171 -43.3358 -43.2950 -43.2040 -43.1939
    -4.2299  -4.0041   3.9132   4.2177   5.0209   5.5371   6.0150   6.2559
     7.5938   7.9835   8.3043   8.3692   8.9675   9.1895   9.8580  10.0663
    10.8535  11.1514

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   1.0769   0.0143   0.0004
     0.0000   0.0000

          k = 0.2550 0.3826-0.3430 (  7608 PWs)   bands (ev):

   -77.3248 -77.3156 -43.4574 -43.4171 -43.3358 -43.2950 -43.2040 -43.1939
    -4.1733  -4.0571   3.8669   4.2240   5.0777   5.3919   5.9969   6.3074
     7.5808   8.0500   8.3487   8.3564   8.9672   9.1855   9.7791  10.0810
    10.8856  11.3200

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   1.0781   0.0409   0.0003
     0.0000   0.0000

          k = 0.2550-0.5101 0.0000 (  7610 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4425 -43.4425 -43.3107 -43.3107 -43.1989 -43.1988
    -4.0630  -4.0630   3.9296   3.9296   5.6959   5.6959   5.9762   5.9762
     7.7953   7.7953   8.1624   8.1624   9.0129   9.0129   9.9241   9.9241
    10.6636  10.6636

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0493   1.0493   0.0052   0.0052
     0.0000   0.0000

          k = 0.2550-0.5101 0.1143 (  7616 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4425 -43.4425 -43.3107 -43.3107 -43.1989 -43.1989
    -4.0595  -4.0595   3.9188   3.9188   5.5460   5.5460   6.0868   6.0868
     7.7936   7.7936   8.1961   8.1961   9.0103   9.0103   9.8794   9.8794
    10.7951  10.7951

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0485   1.0485   0.0104   0.0104
     0.0000   0.0000

          k = 0.2550-0.5101 0.2286 (  7584 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4425 -43.4425 -43.3107 -43.3107 -43.1988 -43.1988
    -4.0525  -4.0525   3.8927   3.8927   5.3829   5.3829   6.1721   6.1721
     7.7986   7.7986   8.2589   8.2589   9.0060   9.0060   9.8169   9.8169
    11.0057  11.0057

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0470   1.0470   0.0252   0.0252
     0.0000   0.0000

          k = 0.2550-0.5101-0.3430 (  7604 PWs)   bands (ev):

   -77.3202 -77.3202 -43.4425 -43.4425 -43.3107 -43.3107 -43.1989 -43.1988
    -4.0489  -4.0489   3.8774   3.8774   5.3275   5.3275   6.1896   6.1896
     7.8039   7.8039   8.2890   8.2890   9.0042   9.0042   9.7927   9.7927
    11.0877  11.0877

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0464   1.0464   0.0346   0.0346
     0.0000   0.0000

          k = 0.3826 0.3826 0.0000 (  7607 PWs)   bands (ev):

   -77.3226 -77.3176 -43.4673 -43.4456 -43.3083 -43.2862 -43.2015 -43.1960
    -4.0928  -3.8657   3.7571   3.8412   5.6226   5.9791   6.0031   6.2157
     7.6705   7.7689   7.8363   7.9873   8.9766   9.2935   9.6968   9.8395
    10.5596  10.5831

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0375   0.9836   0.1038   0.0186
     0.0000   0.0000

          k = 0.3826 0.3826 0.1143 (  7618 PWs)   bands (ev):

   -77.3226 -77.3176 -43.4673 -43.4456 -43.3084 -43.2862 -43.2015 -43.1960
    -4.0772  -3.8779   3.7865   3.9213   5.3611   5.8468   6.1390   6.1830
     7.6391   7.8120   7.8824   8.0364   8.9679   9.2932   9.6582   9.7188
    10.6451  10.7041

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   0.9840   0.1513   0.0823
     0.0000   0.0000

          k = 0.3826 0.3826 0.2286 (  7615 PWs)   bands (ev):

   -77.3226 -77.3176 -43.4673 -43.4456 -43.3084 -43.2862 -43.2015 -43.1960
    -4.0372  -3.9111   3.8556   4.1242   5.0310   5.5046   6.1185   6.2543
     7.6099   7.8802   7.9655   8.1218   8.9461   9.2928   9.5475   9.5845
    10.7534  10.9224

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9845   0.3643   0.2808
     0.0000   0.0000

          k = 0.3826 0.3826-0.3430 (  7612 PWs)   bands (ev):

   -77.3226 -77.3176 -43.4673 -43.4456 -43.3084 -43.2862 -43.2015 -43.1960
    -4.0038  -3.9410   3.8982   4.2678   4.8904   5.2963   6.0887   6.2777
     7.6019   7.9126   8.0042   8.1605   8.9324   9.2928   9.4816   9.5487
    10.7915  11.0151

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0251   0.9846   0.5362   0.3616
     0.0000   0.0000

          k = 0.3826-0.5101 0.0000 (  7610 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4632 -43.4632 -43.2910 -43.2910 -43.1987 -43.1987
    -3.9170  -3.9170   3.6580   3.6580   6.0014   6.0014   6.0962   6.0962
     7.7483   7.7483   7.7924   7.7924   9.1236   9.1236   9.5622   9.5622
    10.5694  10.5694

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0815   1.0815   0.3298   0.3298
     0.0000   0.0000

          k = 0.3826-0.5101 0.1143 (  7620 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4632 -43.4632 -43.2910 -43.2910 -43.1987 -43.1987
    -3.9153  -3.9153   3.7221   3.7221   5.7313   5.7313   6.1936   6.1936
     7.7310   7.7310   7.8580   7.8580   9.1054   9.1054   9.5054   9.5054
    10.6617  10.6617

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0783   1.0783   0.4718   0.4718
     0.0000   0.0000

          k = 0.3826-0.5101 0.2286 (  7612 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4632 -43.4632 -43.2910 -43.2910 -43.1987 -43.1987
    -3.9119  -3.9119   3.8783   3.8783   5.3654   5.3654   6.1988   6.1988
     7.7241   7.7241   7.9578   7.9578   9.0583   9.0583   9.4238   9.4238
    10.7991  10.7991

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0649   1.0649   0.6955   0.6955
     0.0000   0.0000

          k = 0.3826-0.5101-0.3430 (  7596 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4632 -43.4632 -43.2910 -43.2910 -43.1987 -43.1987
    -3.9102  -3.9102   3.9803   3.9803   5.1815   5.1815   6.1840   6.1840
     7.7231   7.7231   8.0041   8.0041   9.0290   9.0290   9.3945   9.3945
    10.8504  10.8504

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0549   1.0549   0.7729   0.7729
     0.0000   0.0000

          k =-0.5101-0.5101 0.0000 (  7672 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4705 -43.4705 -43.2841 -43.2841 -43.1986 -43.1986
    -3.8534  -3.8534   3.5322   3.5322   6.0522   6.0522   6.2580   6.2580
     7.5779   7.5779   7.8592   7.8592   9.1478   9.1478   9.3342   9.3342
    10.5531  10.5531

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0833   1.0833   0.9116   0.9116
     0.0000   0.0000

          k =-0.5101-0.5101 0.1143 (  7632 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4705 -43.4705 -43.2841 -43.2841 -43.1986 -43.1986
    -3.8525  -3.8525   3.6136   3.6136   5.8597   5.8597   6.2288   6.2288
     7.6404   7.6404   7.8489   7.8489   9.0685   9.0685   9.3339   9.3339
    10.6298  10.6298

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0682   1.0682   0.9121   0.9121
     0.0000   0.0000

          k =-0.5101-0.5101 0.2286 (  7600 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4705 -43.4705 -43.2841 -43.2841 -43.1986 -43.1986
    -3.8508  -3.8508   3.8161   3.8161   5.4647   5.4647   6.1714   6.1714
     7.7415   7.7415   7.8301   7.8301   8.9396   8.9396   9.3334   9.3334
    10.7465  10.7465

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0270   1.0270   0.9131   0.9131
     0.0000   0.0000

          k =-0.5101-0.5101-0.3430 (  7584 PWs)   bands (ev):

   -77.3201 -77.3201 -43.4705 -43.4705 -43.2841 -43.2841 -43.1986 -43.1986
    -3.8499  -3.8499   3.9538   3.9538   5.2410   5.2410   6.1432   6.1432
     7.7846   7.7846   7.8217   7.8217   8.8849   8.8849   9.3332   9.3332
    10.7923  10.7923

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0153   1.0153   0.9137   0.9137
     0.0000   0.0000

     the Fermi energy is     9.5328 ev

!    total energy              =    -749.74973806 Ry
     Harris-Foulkes estimate   =    -749.74973806 Ry
     estimated scf accuracy    <          9.7E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -479.37334893 Ry
     hartree contribution      =     257.78690503 Ry
     xc contribution           =    -129.77307491 Ry
     ewald contribution        =    -242.90340412 Ry
     one-center paw contrib.   =    -155.49165637 Ry
     smearing contrib. (-TS)   =       0.00484125 Ry

     convergence has been achieved in  23 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00051732
     atom    4 type  2   force =     0.00000000    0.00000000    0.00051732
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28555481
     atom    4 type  2   force =     0.00000000    0.00000000    0.28555481
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.91806743
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.91806743
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000  -18.66574076
     atom    4 type  2   force =     0.00000000   -0.00000000   18.66574076
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.03271085
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03271085
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00000003
     atom    4 type  2   force =     0.00000000   -0.00000000    0.00000003

     Total force =     0.000732     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.22
  -0.00000019  -0.00000000   0.00000000         -0.03     -0.00      0.00
  -0.00000000  -0.00000019   0.00000000         -0.00     -0.03      0.00
   0.00000000   0.00000000   0.00000482          0.00      0.00      0.71

     kinetic stress (kbar)  27151.25     -0.00      0.00
                               -0.00  27151.25      0.00
                                0.00      0.00  27155.27

     local   stress (kbar) -48675.64      0.00      0.00
                                0.00 -48675.64     -0.00
                                0.00     -0.00  80955.91

     nonloc. stress (kbar) -16078.95     -0.00      0.00
                               -0.00 -16078.95      0.00
                                0.00      0.00 -15870.05

     hartree stress (kbar)  44976.12     -0.00     -0.00
                               -0.00  44976.12      0.00
                               -0.00      0.00 -14790.86

     exc-cor stress (kbar)  12591.86      0.00      0.00
                                0.00  12591.86     -0.00
                                0.00     -0.00  12588.87

     corecor stress (kbar) -19734.78     -0.00      0.00
                               -0.00 -19734.78     -0.00
                                0.00     -0.00 -19745.32

     ewald   stress (kbar)   -251.05      0.00     -0.00
                                0.00   -251.05      0.00
                               -0.00      0.00 -70319.78

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.15      0.00      0.00
                                0.00     21.15     -0.00
                                0.00     -0.00     26.68



     number of scf cycles    =   7
     number of bfgs steps    =   6

     enthalpy old            =    -749.7497321190 Ry
     enthalpy new            =    -749.7497380577 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0011487420 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    504.56438 a.u.^3 (    74.76873 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.690302699  -0.000000000   0.000000000
  -0.000000000   3.690302699   0.000000000
   0.000000000   0.000000000   5.490299014

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.845151349   1.845151349   0.000000000
Se      -0.000000000   1.845151349   1.413096318
Se       1.845151349  -0.000000000   4.077202696



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   44.00232, renormalised to   44.00000

     total cpu time spent up to now is      970.0 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.60E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      974.1 secs

     total energy              =    -749.74969564 Ry
     Harris-Foulkes estimate   =    -749.72696764 Ry
     estimated scf accuracy    <       0.00004406 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is      977.1 secs

     total energy              =    -749.74961665 Ry
     Harris-Foulkes estimate   =    -749.74992593 Ry
     estimated scf accuracy    <       0.00179938 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is      980.0 secs

     total energy              =    -749.74973914 Ry
     Harris-Foulkes estimate   =    -749.74974164 Ry
     estimated scf accuracy    <       0.00003358 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.63E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      982.7 secs

     total energy              =    -749.74973789 Ry
     Harris-Foulkes estimate   =    -749.74973991 Ry
     estimated scf accuracy    <       0.00001507 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.42E-08,  avg # of iterations =  1.4

     total cpu time spent up to now is      985.4 secs

     total energy              =    -749.74973876 Ry
     Harris-Foulkes estimate   =    -749.74973879 Ry
     estimated scf accuracy    <       0.00000145 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is      988.2 secs

     total energy              =    -749.74973902 Ry
     Harris-Foulkes estimate   =    -749.74973901 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      990.8 secs

     total energy              =    -749.74973904 Ry
     Harris-Foulkes estimate   =    -749.74973904 Ry
     estimated scf accuracy    <       0.00000098 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      993.5 secs

     total energy              =    -749.74973888 Ry
     Harris-Foulkes estimate   =    -749.74973905 Ry
     estimated scf accuracy    <       0.00000110 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      996.1 secs

     total energy              =    -749.74973892 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is      998.9 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973893 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  4.3

     total cpu time spent up to now is     1002.0 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     1004.7 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     1007.4 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          5.7E-11 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-13,  avg # of iterations =  2.6

     total cpu time spent up to now is     1010.2 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-13,  avg # of iterations =  1.8

     total cpu time spent up to now is     1012.9 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          2.4E-11 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1015.5 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          7.7E-12 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1018.1 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          4.4E-12 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1020.7 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          6.2E-13 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1023.4 secs

     total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          2.4E-14 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1026.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3383 -77.3041 -43.4496 -43.4496 -43.2996 -43.2996 -43.2194 -43.1819
    -5.2649  -3.9712   3.4571   5.3117   5.5809   5.5809   6.3181   6.3181
     6.8702   8.7993   8.8460   9.6812   9.7369   9.7369  10.3013  10.4782
    12.0501  12.0501

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0052   1.0097   0.1207   0.0670   0.0670   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1143 (  7587 PWs)   bands (ev):

   -77.3383 -77.3041 -43.4496 -43.4496 -43.2996 -43.2996 -43.2194 -43.1819
    -5.2006  -4.0646   3.5791   5.2049   5.5163   5.5163   6.4090   6.4090
     6.8705   8.8466   8.8655   9.6810   9.7652   9.7652  10.0657  10.4782
    11.8878  11.8878

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0097   1.0123   0.1210   0.0482   0.0482   0.0004   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2286 (  7608 PWs)   bands (ev):

   -77.3384 -77.3041 -43.4496 -43.4496 -43.2996 -43.2996 -43.2194 -43.1819
    -5.0293  -4.2928   3.8933   4.9141   5.4155   5.4155   6.5635   6.5635
     6.8712   8.9053   8.9325   9.6804   9.7801   9.8357   9.8357  10.4782
    11.5716  11.5716

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0192   1.0253   0.1218   0.0402   0.0194   0.0194   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3429 (  7616 PWs)   bands (ev):

   -77.3383 -77.3041 -43.4496 -43.4496 -43.2996 -43.2996 -43.2194 -43.1819
    -4.8850  -4.4648   4.1630   4.6528   5.3737   5.3737   6.6330   6.6330
     6.8715   8.9258   8.9653   9.6800   9.6958   9.8810   9.8810  10.4782
    11.4121  11.4121

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0237   1.0342   0.1221   0.1043   0.0101   0.0101   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.0000 (  7597 PWs)   bands (ev):

   -77.3370 -77.3054 -43.4445 -43.4439 -43.3059 -43.3053 -43.2179 -43.1833
    -5.1738  -3.9619   3.6038   5.3720   5.3742   5.6064   5.9678   6.2984
     6.9715   8.7964   8.8204   9.2455   9.5716   9.6300  10.4822  10.6618
    11.3949  11.9926

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0050   1.0070   1.0418   0.3075   0.1937   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.1143 (  7613 PWs)   bands (ev):

   -77.3370 -77.3054 -43.4445 -43.4440 -43.3059 -43.3053 -43.2179 -43.1833
    -5.1123  -4.0477   3.6985   5.1411   5.4269   5.5474   6.0924   6.3788
     6.9709   8.8214   8.8448   9.2580   9.5711   9.6483  10.4158  10.4989
    11.5105  11.8552

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0071   1.0095   1.0292   0.3086   0.1649   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.2286 (  7616 PWs)   bands (ev):

   -77.3370 -77.3054 -43.4445 -43.4440 -43.3059 -43.3053 -43.2179 -43.1833
    -4.9485  -4.2592   3.9505   4.8006   5.3985   5.4545   6.2876   6.5159
     6.9689   8.8581   8.8851   9.3240   9.5696   9.6895  10.1826  10.5477
    11.3558  11.5728

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0112   1.0154   0.9304   0.3119   0.1111   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275-0.3429 (  7616 PWs)   bands (ev):

   -77.3370 -77.3054 -43.4445 -43.4440 -43.3059 -43.3053 -43.2179 -43.1833
    -4.8104  -4.4207   4.1883   4.5344   5.3798   5.4156   6.3718   6.5779
     6.9672   8.8787   8.8894   9.3834   9.5684   9.7128  10.1238  10.5863
    11.2052  11.4199

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0143   1.0161   0.7994   0.3146   0.0873   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.0000 (  7615 PWs)   bands (ev):

   -77.3333 -77.3091 -43.4297 -43.4277 -43.3236 -43.3216 -43.2137 -43.1872
    -4.9231  -3.9618   4.0233   4.8838   5.1183   5.6068   5.6835   6.2326
     7.2615   8.5146   8.7680   9.0611   9.2678   9.3001  10.5689  10.6138
    10.7922  11.8140

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0033   1.0660   1.0179   0.9724   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.1143 (  7597 PWs)   bands (ev):

   -77.3333 -77.3091 -43.4297 -43.4277 -43.3236 -43.3216 -43.2136 -43.1872
    -4.8709  -4.0254   3.9846   4.7117   5.2656   5.6389   5.7061   6.2878
     7.2583   8.5155   8.7720   9.0803   9.2671   9.3048  10.4031  10.6116
    11.0981  11.7346

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0035   1.0719   1.0188   0.9647   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.2286 (  7626 PWs)   bands (ev):

   -77.3333 -77.3091 -43.4297 -43.4277 -43.3236 -43.3216 -43.2136 -43.1872
    -4.7325  -4.1865   3.9856   4.4018   5.4814   5.5671   5.8721   6.3818
     7.2509   8.5447   8.7419   9.1222   9.2654   9.3144  10.4028  10.7242
    11.1633  11.5476

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0022   1.0814   1.0208   0.9481   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551-0.3429 (  7616 PWs)   bands (ev):

   -77.3333 -77.3091 -43.4297 -43.4277 -43.3236 -43.3216 -43.2136 -43.1872
    -4.6157  -4.3146   4.1283   4.1317   5.5366   5.5642   5.9535   6.4238
     7.2467   8.5889   8.6933   9.1424   9.2644   9.3194  10.5421  10.8070
    10.9947  11.4271

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0010   1.0832   1.0220   0.9390   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.0000 (  7612 PWs)   bands (ev):

   -77.3277 -77.3146 -43.4068 -43.4034 -43.3494 -43.3460 -43.2074 -43.1931
    -4.5814  -4.0403   4.4053   4.4708   4.6422   5.6230   5.8082   6.1153
     7.7029   8.3234   8.6828   8.8031   8.8904   8.9011  10.3824  10.4539
    10.8015  11.5161

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0009   1.0055   1.0163   1.0183   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.1143 (  7625 PWs)   bands (ev):

   -77.3277 -77.3146 -43.4068 -43.4034 -43.3494 -43.3460 -43.2074 -43.1931
    -4.5472  -4.0705   4.0618   4.2509   5.1216   5.7392   5.7831   6.1409
     7.6981   8.3288   8.6599   8.8019   8.8812   8.9033  10.3623  10.7307
    10.8511  11.4993

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0054   1.0147   1.0188   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.2286 (  7615 PWs)   bands (ev):

   -77.3277 -77.3146 -43.4068 -43.4034 -43.3494 -43.3460 -43.2074 -43.1931
    -4.4585  -4.1513   3.7808   3.9623   5.6035   5.7415   5.8927   6.1836
     7.6882   8.3566   8.5868   8.7996   8.8734   8.9023  10.5999  10.9724
    11.0398  11.4428

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0053   1.0135   1.0186   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826-0.3429 (  7600 PWs)   bands (ev):

   -77.3277 -77.3146 -43.4068 -43.4034 -43.3494 -43.3460 -43.2074 -43.1931
    -4.3854  -4.2206   3.7102   3.8155   5.7234   5.8529   5.8945   6.2022
     7.6832   8.3932   8.5234   8.7986   8.8732   8.9003  10.9270  10.9835
    11.0558  11.3913

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0134   1.0182   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.0000 (  7614 PWs)   bands (ev):

   -77.3211 -77.3211 -43.3787 -43.3787 -43.3747 -43.3747 -43.2002 -43.2002
    -4.2544  -4.2544   4.2161   4.2161   5.2737   5.2737   5.9628   5.9628
     8.2408   8.2408   8.4396   8.4397   8.7681   8.7681  10.3277  10.3277
    11.1470  11.1470

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0033   1.0033   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.1143 (  7644 PWs)   bands (ev):

   -77.3211 -77.3211 -43.3787 -43.3787 -43.3748 -43.3748 -43.2002 -43.2002
    -4.2488  -4.2488   3.9993   3.9993   5.5093   5.5093   5.9609   5.9609
     8.2368   8.2368   8.4408   8.4408   8.7470   8.7470  10.4743  10.4743
    11.1767  11.1767

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0024   1.0024   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101 0.2286 (  7610 PWs)   bands (ev):

   -77.3211 -77.3211 -43.3787 -43.3787 -43.3748 -43.3748 -43.2002 -43.2002
    -4.2375  -4.2375   3.6999   3.6999   5.8452   5.8452   5.9572   5.9572
     8.2291   8.2291   8.4435   8.4435   8.7041   8.7041  10.8226  10.8226
    11.2372  11.2372

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0012   1.0012   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5101-0.3429 (  7632 PWs)   bands (ev):

   -77.3211 -77.3211 -43.3787 -43.3787 -43.3748 -43.3748 -43.2002 -43.2002
    -4.2318  -4.2318   3.5812   3.5812   5.9554   5.9554   5.9818   5.9818
     8.2253   8.2253   8.4451   8.4451   8.6820   8.6820  11.0400  11.0400
    11.2682  11.2682

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0008   1.0008   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.0000 (  7619 PWs)   bands (ev):

   -77.3358 -77.3066 -43.4529 -43.4257 -43.3249 -43.2974 -43.2165 -43.1845
    -5.0849  -3.9496   3.7482   5.1674   5.4522   5.6621   5.7466   6.1968
     7.0509   8.7821   8.8411   8.8537   9.4840   9.5041  10.4969  10.8253
    11.2791  11.5652

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0041   1.0091   1.0106   0.5283   0.4740   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.1143 (  7608 PWs)   bands (ev):

   -77.3358 -77.3066 -43.4528 -43.4257 -43.3249 -43.2974 -43.2165 -43.1845
    -5.0262  -4.0286   3.8202   5.0111   5.4665   5.5340   5.8999   6.2927
     7.0490   8.7996   8.8667   8.8961   9.4823   9.5094  10.5109  10.5350
    11.3853  11.5630

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0053   1.0124   1.0174   0.5330   0.4598   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.2286 (  7623 PWs)   bands (ev):

   -77.3358 -77.3066 -43.4528 -43.4257 -43.3249 -43.2974 -43.2165 -43.1845
    -4.8698  -4.2248   4.0206   4.7044   5.4271   5.4552   6.0590   6.4542
     7.0442   8.8158   8.8952   9.0458   9.4794   9.5205  10.3071  10.5600
    11.0316  11.6583

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0065   1.0172   1.0609   0.5408   0.4307   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275-0.3429 (  7606 PWs)   bands (ev):

   -77.3358 -77.3066 -43.4528 -43.4257 -43.3249 -43.2974 -43.2165 -43.1845
    -4.7377  -4.3766   4.2361   4.4488   5.3897   5.4435   6.1235   6.5243
     7.0410   8.8226   8.9112   9.1303   9.4781   9.5267  10.2631  10.6304
    10.8180  11.5964

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0072   1.0204   1.0824   0.5446   0.4147   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.0000 (  7605 PWs)   bands (ev):

   -77.3323 -77.3100 -43.4501 -43.3998 -43.3523 -43.3015 -43.2126 -43.1881
    -4.8410  -3.9404   4.1599   4.7315   5.0511   5.6522   5.7435   6.1285
     7.2987   8.3442   8.7200   8.8395   9.2342   9.2595  10.4639  10.7533
    10.7779  11.3427

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0089   1.0517   1.0276   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.1143 (  7599 PWs)   bands (ev):

   -77.3323 -77.3100 -43.4501 -43.3998 -43.3523 -43.3015 -43.2126 -43.1881
    -4.7913  -3.9993   4.1115   4.6166   5.1748   5.6216   5.7553   6.2104
     7.2925   8.3780   8.7276   8.8642   9.2328   9.2616  10.4164  10.5316
    11.0610  11.3437

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0018   1.0121   1.0528   1.0252   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.2286 (  7616 PWs)   bands (ev):

   -77.3324 -77.3100 -43.4501 -43.3998 -43.3523 -43.3015 -43.2126 -43.1881
    -4.6597  -4.1493   4.0790   4.3925   5.3842   5.5757   5.7480   6.3511
     7.2792   8.4774   8.7082   8.9162   9.2302   9.2644  10.3911  10.5202
    10.8991  11.5690

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0215   1.0548   1.0220   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551-0.3429 (  7614 PWs)   bands (ev):

   -77.3324 -77.3100 -43.4501 -43.3998 -43.3523 -43.3015 -43.2126 -43.1881
    -4.5485  -4.2698   4.1285   4.2340   5.4635   5.6236   5.6842   6.4129
     7.2723   8.5783   8.6455   8.9416   9.2293   9.2652  10.4858  10.4881
    10.7827  11.6288

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0004   1.0276   1.0555   1.0211   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.0000 (  7621 PWs)   bands (ev):

   -77.3272 -77.3151 -43.4361 -43.3832 -43.3702 -43.3170 -43.2068 -43.1936
    -4.5111  -4.0040   4.3023   4.4105   4.7695   5.7226   5.8440   6.0520
     7.6785   8.0923   8.6012   8.6465   8.9190   9.0342  10.2204  10.4171
    10.7664  11.1253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0004   1.0221   1.0569   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.1143 (  7611 PWs)   bands (ev):

   -77.3272 -77.3151 -43.4361 -43.3832 -43.3702 -43.3170 -43.2068 -43.1936
    -4.4788  -4.0324   4.1045   4.2313   5.0727   5.6968   5.8929   6.1021
     7.6676   8.1242   8.5911   8.6504   8.9178   9.0310  10.2558  10.4052
    10.9527  11.1449

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0558   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.2286 (  7606 PWs)   bands (ev):

   -77.3272 -77.3151 -43.4361 -43.3832 -43.3702 -43.3170 -43.2068 -43.1936
    -4.3952  -4.1083   3.8512   4.0267   5.4259   5.6518   5.9283   6.2088
     7.6484   8.2061   8.5423   8.6592   8.9157   9.0299  10.3529  10.4506
    11.0815  11.3716

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0214   1.0554   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826-0.3429 (  7620 PWs)   bands (ev):

   -77.3272 -77.3151 -43.4361 -43.3832 -43.3702 -43.3170 -43.2068 -43.1936
    -4.3260  -4.1738   3.7658   3.9304   5.6038   5.6196   5.9011   6.2652
     7.6401   8.2684   8.4913   8.6645   8.9147   9.0323  10.3885  10.5156
    11.0827  11.5427

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0006   1.0212   1.0562   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.0000 (  7640 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4127 -43.4127 -43.3412 -43.3412 -43.2001 -43.2001
    -4.2003  -4.2003   4.1451   4.1451   5.3889   5.3889   5.9557   5.9557
     8.0031   8.0031   8.5113   8.5113   8.8010   8.8010  10.2182  10.2182
    10.9054  10.9054

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.1143 (  7614 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4127 -43.4127 -43.3412 -43.3412 -43.2001 -43.2001
    -4.1952  -4.1952   3.9994   3.9994   5.5002   5.5002   5.9884   5.9884
     8.0065   8.0065   8.5028   8.5028   8.8041   8.8041  10.2676  10.2676
    11.0067  11.0067

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101 0.2286 (  7604 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4127 -43.4127 -43.3412 -43.3412 -43.2001 -43.2001
    -4.1851  -4.1851   3.7689   3.7689   5.6427   5.6427   6.0689   6.0689
     8.0176   8.0176   8.4817   8.4817   8.8091   8.8091  10.3722  10.3722
    11.2331  11.2331

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5101-0.3429 (  7608 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4127 -43.4127 -43.3412 -43.3412 -43.2001 -43.2001
    -4.1801  -4.1801   3.6715   3.6715   5.6887   5.6887   6.1146   6.1146
     8.0257   8.0257   8.4691   8.4691   8.8110   8.8110  10.4274  10.4274
    11.3603  11.3603

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.0000 (  7593 PWs)   bands (ev):

   -77.3297 -77.3126 -43.4606 -43.3859 -43.3675 -43.2922 -43.2095 -43.1908
    -4.6182  -3.9035   4.3664   4.5677   4.6816   5.8170   5.8471   6.0253
     7.4414   7.9885   8.4768   8.5624   9.1198   9.2341  10.5042  10.5525
    10.6603  10.7537

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0811   1.0517   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.1143 (  7608 PWs)   bands (ev):

   -77.3297 -77.3126 -43.4606 -43.3859 -43.3675 -43.2922 -43.2095 -43.1908
    -4.5767  -3.9484   4.2778   4.5285   4.7495   5.7688   5.8112   6.1383
     7.4232   8.0583   8.4953   8.5775   9.1195   9.2341  10.3686  10.4011
    10.7191  10.9986

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0517   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.2286 (  7608 PWs)   bands (ev):

   -77.3297 -77.3126 -43.4606 -43.3859 -43.3675 -43.2922 -43.2095 -43.1908
    -4.4674  -4.0645   4.1120   4.4845   4.9336   5.5636   5.7900   6.3119
     7.3917   8.2360   8.5363   8.5695   9.1186   9.2346  10.1087  10.3827
    10.7508  11.3682

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   1.0809   1.0513   0.0002   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551-0.3429 (  7620 PWs)   bands (ev):

   -77.3297 -77.3126 -43.4606 -43.3859 -43.3675 -43.2922 -43.2095 -43.1908
    -4.3748  -4.1606   4.0391   4.4670   5.1066   5.3798   5.7790   6.3771
     7.3782   8.3847   8.5028   8.5593   9.1180   9.2352   9.9939  10.4158
    10.7591  11.5575

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0808   1.0509   0.0016   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.0000 (  7616 PWs)   bands (ev):

   -77.3257 -77.3164 -43.4583 -43.4180 -43.3366 -43.2958 -43.2051 -43.1949
    -4.3245  -3.9219   4.0373   4.1785   5.1258   5.9282   5.9623   5.9887
     7.6784   7.7833   8.2059   8.3300   8.9674   9.2082  10.0381  10.2095
    10.6290  10.6858

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0688   0.0007   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.1143 (  7600 PWs)   bands (ev):

   -77.3257 -77.3164 -43.4583 -43.4180 -43.3366 -43.2958 -43.2051 -43.1949
    -4.2984  -3.9445   3.9987   4.1944   5.0488   5.7680   6.0229   6.1027
     7.6348   7.8581   8.2367   8.3489   8.9674   9.2008  10.0200  10.0808
    10.7474  10.8287

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0723   0.0010   0.0003
     0.0000   0.0000

          k = 0.2551 0.3826 0.2286 (  7597 PWs)   bands (ev):

   -77.3257 -77.3164 -43.4583 -43.4180 -43.3366 -43.2958 -43.2051 -43.1949
    -4.2307  -4.0049   3.9125   4.2170   5.0203   5.5363   6.0133   6.2551
     7.5928   7.9821   8.3030   8.3676   8.9670   9.1890   9.8572  10.0657
    10.8531  11.1508

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   1.0769   0.0143   0.0004
     0.0000   0.0000

          k = 0.2551 0.3826-0.3429 (  7608 PWs)   bands (ev):

   -77.3257 -77.3164 -43.4583 -43.4180 -43.3366 -43.2958 -43.2051 -43.1950
    -4.1742  -4.0578   3.8662   4.2233   5.0769   5.3914   5.9952   6.3066
     7.5797   8.0485   8.3472   8.3549   8.9668   9.1850   9.7784  10.0803
    10.8853  11.3195

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   1.0781   0.0410   0.0003
     0.0000   0.0000

          k = 0.2551-0.5101 0.0000 (  7610 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4434 -43.4434 -43.3114 -43.3114 -43.1999 -43.1999
    -4.0637  -4.0637   3.9289   3.9289   5.6948   5.6948   5.9750   5.9750
     7.7943   7.7943   8.1612   8.1612   9.0123   9.0123   9.9231   9.9231
    10.6631  10.6631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0493   1.0493   0.0053   0.0053
     0.0000   0.0000

          k = 0.2551-0.5101 0.1143 (  7616 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4434 -43.4434 -43.3114 -43.3114 -43.1999 -43.1999
    -4.0603  -4.0603   3.9180   3.9180   5.5451   5.5451   6.0855   6.0855
     7.7926   7.7926   8.1947   8.1947   9.0097   9.0097   9.8785   9.8785
    10.7945  10.7945

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0484   1.0485   0.0105   0.0105
     0.0000   0.0000

          k = 0.2551-0.5101 0.2286 (  7584 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4434 -43.4434 -43.3114 -43.3114 -43.1999 -43.1999
    -4.0532  -4.0532   3.8919   3.8919   5.3822   5.3822   6.1708   6.1708
     7.7975   7.7975   8.2574   8.2574   9.0054   9.0054   9.8162   9.8162
    11.0052  11.0052

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0470   1.0470   0.0253   0.0253
     0.0000   0.0000

          k = 0.2551-0.5101-0.3429 (  7604 PWs)   bands (ev):

   -77.3211 -77.3211 -43.4434 -43.4434 -43.3114 -43.3114 -43.1999 -43.1999
    -4.0497  -4.0497   3.8766   3.8766   5.3269   5.3269   6.1884   6.1884
     7.8028   7.8028   8.2874   8.2874   9.0037   9.0037   9.7920   9.7920
    11.0873  11.0873

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0464   1.0464   0.0346   0.0346
     0.0000   0.0000

          k = 0.3826 0.3826 0.0000 (  7607 PWs)   bands (ev):

   -77.3235 -77.3185 -43.4682 -43.4465 -43.3091 -43.2870 -43.2026 -43.1971
    -4.0935  -3.8665   3.7564   3.8408   5.6215   5.9779   6.0017   6.2142
     7.6694   7.7678   7.8351   7.9861   8.9760   9.2929   9.6960   9.8383
    10.5593  10.5826

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0374   0.9837   0.1040   0.0187
     0.0000   0.0000

          k = 0.3826 0.3826 0.1143 (  7618 PWs)   bands (ev):

   -77.3235 -77.3185 -43.4683 -43.4464 -43.3091 -43.2870 -43.2026 -43.1971
    -4.0779  -3.8787   3.7857   3.9208   5.3602   5.8456   6.1377   6.1817
     7.6380   7.8107   7.8811   8.0350   8.9673   9.2926   9.6575   9.7178
    10.6449  10.7036

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   0.9841   0.1515   0.0827
     0.0000   0.0000

          k = 0.3826 0.3826 0.2286 (  7615 PWs)   bands (ev):

   -77.3235 -77.3185 -43.4683 -43.4464 -43.3091 -43.2870 -43.2026 -43.1971
    -4.0379  -3.9118   3.8548   4.1234   5.0304   5.5039   6.1171   6.2534
     7.6088   7.8787   7.9641   8.1203   8.9455   9.2923   9.5468   9.5839
    10.7532  10.9220

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9846   0.3648   0.2808
     0.0000   0.0000

          k = 0.3826 0.3826-0.3429 (  7612 PWs)   bands (ev):

   -77.3235 -77.3185 -43.4683 -43.4464 -43.3091 -43.2870 -43.2026 -43.1971
    -4.0045  -3.9417   3.8973   4.2667   4.8900   5.2959   6.0874   6.2770
     7.6007   7.9109   8.0027   8.1589   8.9319   9.2923   9.4810   9.5482
    10.7913  11.0148

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0251   0.9846   0.5366   0.3615
     0.0000   0.0000

          k = 0.3826-0.5101 0.0000 (  7610 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4641 -43.4641 -43.2917 -43.2917 -43.1998 -43.1998
    -3.9177  -3.9177   3.6575   3.6575   6.0002   6.0002   6.0948   6.0948
     7.7470   7.7470   7.7913   7.7913   9.1229   9.1229   9.5613   9.5613
    10.5691  10.5691

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0815   1.0815   0.3307   0.3307
     0.0000   0.0000

          k = 0.3826-0.5101 0.1143 (  7620 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4641 -43.4641 -43.2917 -43.2917 -43.1998 -43.1998
    -3.9160  -3.9160   3.7215   3.7215   5.7302   5.7302   6.1923   6.1923
     7.7298   7.7298   7.8567   7.8567   9.1047   9.1047   9.5046   9.5046
    10.6613  10.6613

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0782   1.0782   0.4725   0.4725
     0.0000   0.0000

          k = 0.3826-0.5101 0.2286 (  7612 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4641 -43.4641 -43.2917 -43.2917 -43.1998 -43.1998
    -3.9126  -3.9126   3.8774   3.8774   5.3647   5.3647   6.1978   6.1978
     7.7228   7.7228   7.9563   7.9563   9.0577   9.0577   9.4232   9.4232
    10.7988  10.7988

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0649   1.0649   0.6958   0.6957
     0.0000   0.0000

          k = 0.3826-0.5101-0.3429 (  7596 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4641 -43.4641 -43.2917 -43.2917 -43.1998 -43.1998
    -3.9109  -3.9109   3.9793   3.9793   5.1810   5.1810   6.1831   6.1831
     7.7217   7.7217   8.0025   8.0025   9.0285   9.0285   9.3939   9.3939
    10.8503  10.8503

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0549   1.0549   0.7730   0.7730
     0.0000   0.0000

          k =-0.5101-0.5101 0.0000 (  7672 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4714 -43.4714 -43.2848 -43.2848 -43.1997 -43.1997
    -3.8540  -3.8540   3.5317   3.5317   6.0507   6.0507   6.2567   6.2567
     7.5766   7.5766   7.8582   7.8582   9.1466   9.1466   9.3337   9.3337
    10.5529  10.5529

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0833   1.0833   0.9116   0.9116
     0.0000   0.0000

          k =-0.5101-0.5101 0.1143 (  7632 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4714 -43.4714 -43.2848 -43.2848 -43.1997 -43.1997
    -3.8532  -3.8532   3.6130   3.6130   5.8584   5.8584   6.2277   6.2277
     7.6390   7.6390   7.8477   7.8477   9.0675   9.0675   9.3334   9.3334
    10.6295  10.6295

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0680   1.0680   0.9121   0.9121
     0.0000   0.0000

          k =-0.5101-0.5101 0.2286 (  7600 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4714 -43.4714 -43.2848 -43.2848 -43.1997 -43.1997
    -3.8514  -3.8514   3.8152   3.8152   5.4639   5.4639   6.1705   6.1705
     7.7399   7.7399   7.8288   7.8288   8.9389   8.9389   9.3329   9.3329
    10.7463  10.7463

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0269   1.0269   0.9132   0.9132
     0.0000   0.0000

          k =-0.5101-0.5101-0.3429 (  7584 PWs)   bands (ev):

   -77.3210 -77.3210 -43.4714 -43.4714 -43.2848 -43.2848 -43.1997 -43.1997
    -3.8506  -3.8506   3.9527   3.9527   5.2406   5.2406   6.1425   6.1425
     7.7830   7.7830   7.8203   7.8203   8.8843   8.8843   9.3326   9.3326
    10.7921  10.7921

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0152   1.0152   0.9137   0.9137
     0.0000   0.0000

     the Fermi energy is     9.5323 ev

!    total energy              =    -749.74973894 Ry
     Harris-Foulkes estimate   =    -749.74973894 Ry
     estimated scf accuracy    <          7.5E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -479.51566606 Ry
     hartree contribution      =     257.85664394 Ry
     xc contribution           =    -129.77318788 Ry
     ewald contribution        =    -242.83069835 Ry
     one-center paw contrib.   =    -155.49166558 Ry
     smearing contrib. (-TS)   =       0.00483498 Ry

     convergence has been achieved in  20 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00049410
     atom    4 type  2   force =     0.00000000    0.00000000    0.00049410
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28549603
     atom    4 type  2   force =     0.00000000    0.00000000    0.28549603
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.92897355
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.92897355
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000  -18.67667480
     atom    4 type  2   force =     0.00000000   -0.00000000   18.67667480
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03270315
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.03270315
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000    0.00000003
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00000003

     Total force =     0.000699     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.29
   0.00000072   0.00000000   0.00000000          0.11      0.00      0.00
  -0.00000000   0.00000072   0.00000000         -0.00      0.11      0.00
   0.00000000   0.00000000   0.00000455          0.00      0.00      0.67

     kinetic stress (kbar)  27150.57     -0.00      0.00
                               -0.00  27150.57      0.00
                                0.00      0.00  27154.10

     local   stress (kbar) -48721.27      0.00      0.00
                                0.00 -48721.27     -0.00
                                0.00     -0.00  81006.46

     nonloc. stress (kbar) -16078.60     -0.00      0.00
                               -0.00 -16078.60      0.00
                                0.00      0.00 -15869.69

     hartree stress (kbar)  44997.04     -0.00     -0.00
                               -0.00  44997.04      0.00
                               -0.00      0.00 -14816.32

     exc-cor stress (kbar)  12591.18      0.00     -0.00
                                0.00  12591.18     -0.00
                               -0.00     -0.00  12588.20

     corecor stress (kbar) -19733.74      0.00      0.00
                                0.00 -19733.74     -0.00
                                0.00     -0.00 -19744.28

     ewald   stress (kbar)   -226.24     -0.00     -0.00
                               -0.00   -226.24      0.00
                               -0.00      0.00 -70344.48

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.15     -0.00     -0.00
                               -0.00     21.15     -0.00
                               -0.00     -0.00     26.68



     number of scf cycles    =   8
     number of bfgs steps    =   7

     enthalpy old            =    -749.7497380577 Ry
     enthalpy new            =    -749.7497389362 Ry

     CASE: enthalpy_new < enthalpy_old


     WARNING: bfgs curvature condition failed, Theta= 0.942
     new trust radius        =       0.0017227178 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    504.67595 a.u.^3 (    74.78526 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.690003262  -0.000000000   0.000000000
  -0.000000000   3.690003262   0.000000000
   0.000000000   0.000000000   5.492404352

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.845001631   1.845001631   0.000000000
Se      -0.000000000   1.845001631   1.413226537
Se       1.845001631  -0.000000000   4.079177816



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   44.00973, renormalised to   44.00000

     total cpu time spent up to now is     1086.9 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is     1089.8 secs

     total energy              =    -749.74900019 Ry
     Harris-Foulkes estimate   =    -749.65414445 Ry
     estimated scf accuracy    <       0.00074912 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is     1092.9 secs

     total energy              =    -749.74761942 Ry
     Harris-Foulkes estimate   =    -749.75296301 Ry
     estimated scf accuracy    <       0.03143276 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is     1095.8 secs

     total energy              =    -749.74974891 Ry
     Harris-Foulkes estimate   =    -749.74978948 Ry
     estimated scf accuracy    <       0.00058170 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is     1098.5 secs

     total energy              =    -749.74973526 Ry
     Harris-Foulkes estimate   =    -749.74976031 Ry
     estimated scf accuracy    <       0.00027724 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.30E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is     1101.1 secs

     total energy              =    -749.74973964 Ry
     Harris-Foulkes estimate   =    -749.74974404 Ry
     estimated scf accuracy    <       0.00008081 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-07,  avg # of iterations =  2.6

     total cpu time spent up to now is     1103.8 secs

     total energy              =    -749.74974286 Ry
     Harris-Foulkes estimate   =    -749.74974276 Ry
     estimated scf accuracy    <       0.00004147 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.43E-08,  avg # of iterations =  1.1

     total cpu time spent up to now is     1106.5 secs

     total energy              =    -749.74974417 Ry
     Harris-Foulkes estimate   =    -749.74974337 Ry
     estimated scf accuracy    <       0.00003849 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is     1109.1 secs

     total energy              =    -749.74974339 Ry
     Harris-Foulkes estimate   =    -749.74974445 Ry
     estimated scf accuracy    <       0.00004510 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is     1111.8 secs

     total energy              =    -749.74974323 Ry
     Harris-Foulkes estimate   =    -749.74974360 Ry
     estimated scf accuracy    <       0.00003496 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.94E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is     1114.4 secs

     total energy              =    -749.74973737 Ry
     Harris-Foulkes estimate   =    -749.74974333 Ry
     estimated scf accuracy    <       0.00003132 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is     1117.1 secs

     total energy              =    -749.74974011 Ry
     Harris-Foulkes estimate   =    -749.74974011 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.26E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     1120.1 secs

     total energy              =    -749.74974040 Ry
     Harris-Foulkes estimate   =    -749.74974040 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.93E-11,  avg # of iterations =  1.4

     total cpu time spent up to now is     1122.8 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     1125.7 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974042 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-12,  avg # of iterations =  1.6

     total cpu time spent up to now is     1128.4 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     1131.1 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     1133.8 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is     1136.5 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is     1139.1 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          8.3E-10 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is     1141.7 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          4.7E-10 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     1144.4 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.4

     total cpu time spent up to now is     1147.2 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          7.3E-13 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1149.8 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          8.0E-14 Ry

     iteration # 24     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1152.4 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          4.8E-14 Ry

     iteration # 25     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1155.1 secs

     total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          3.9E-14 Ry

     iteration # 26     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1157.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3417 -77.3074 -43.4530 -43.4530 -43.3028 -43.3028 -43.2229 -43.1853
    -5.2678  -3.9753   3.4538   5.3069   5.5773   5.5773   6.3161   6.3161
     6.8666   8.7948   8.8428   9.6785   9.7340   9.7340  10.2986  10.4756
    12.0465  12.0465

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0051   1.0096   0.1204   0.0669   0.0669   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1142 (  7587 PWs)   bands (ev):

   -77.3417 -77.3074 -43.4530 -43.4530 -43.3028 -43.3028 -43.2229 -43.1854
    -5.2037  -4.0685   3.5758   5.2002   5.5129   5.5129   6.4066   6.4066
     6.8669   8.8423   8.8622   9.6782   9.7623   9.7623  10.0626  10.4756
    11.8845  11.8845

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0096   1.0122   0.1207   0.0481   0.0481   0.0004   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2285 (  7608 PWs)   bands (ev):

   -77.3417 -77.3074 -43.4530 -43.4530 -43.3028 -43.3028 -43.2228 -43.1854
    -5.0327  -4.2962   3.8901   4.9096   5.4125   5.4125   6.5607   6.5607
     6.8675   8.9019   8.9288   9.6776   9.7756   9.8326   9.8326  10.4756
    11.5689  11.5689

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0191   1.0251   0.1214   0.0409   0.0194   0.0194   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3427 (  7616 PWs)   bands (ev):

   -77.3417 -77.3074 -43.4530 -43.4530 -43.3028 -43.3028 -43.2228 -43.1854
    -4.8890  -4.4676   4.1600   4.6482   5.3708   5.3708   6.6299   6.6299
     6.8678   8.9223   8.9623   9.6773   9.6903   9.8778   9.8778  10.4756
    11.4098  11.4098

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0236   1.0342   0.1218   0.1069   0.0101   0.0101   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.0000 (  7597 PWs)   bands (ev):

   -77.3404 -77.3087 -43.4478 -43.4473 -43.3091 -43.3085 -43.2214 -43.1867
    -5.1767  -3.9660   3.6006   5.3683   5.3693   5.6027   5.9657   6.2963
     6.9679   8.7921   8.8172   9.2426   9.5688   9.6272  10.4797  10.6590
    11.3911  11.9891

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0049   1.0069   1.0417   0.3069   0.1935   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.1142 (  7613 PWs)   bands (ev):

   -77.3404 -77.3087 -43.4478 -43.4473 -43.3091 -43.3085 -43.2213 -43.1867
    -5.1154  -4.0515   3.6953   5.1372   5.4227   5.5440   6.0898   6.3763
     6.9673   8.8176   8.8411   9.2549   9.5683   9.6454  10.4126  10.4963
    11.5069  11.8519

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0070   1.0094   1.0293   0.3081   0.1647   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.2285 (  7616 PWs)   bands (ev):

   -77.3404 -77.3087 -43.4478 -43.4473 -43.3091 -43.3085 -43.2213 -43.1867
    -4.9520  -4.2626   3.9474   4.7970   5.3946   5.4514   6.2845   6.5131
     6.9653   8.8546   8.8815   9.3202   9.5668   9.6865  10.1788  10.5450
    11.3528  11.5700

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0112   1.0153   0.9320   0.3113   0.1112   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275-0.3427 (  7616 PWs)   bands (ev):

   -77.3404 -77.3087 -43.4478 -43.4473 -43.3091 -43.3085 -43.2214 -43.1867
    -4.8144  -4.4235   4.1854   4.5308   5.3759   5.4127   6.3685   6.5749
     6.9636   8.8751   8.8862   9.3791   9.5656   9.7097  10.1197  10.5835
    11.2026  11.4175

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0142   1.0161   0.8025   0.3141   0.0874   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.0000 (  7615 PWs)   bands (ev):

   -77.3366 -77.3124 -43.4330 -43.4310 -43.3268 -43.3248 -43.2171 -43.1906
    -4.9260  -3.9657   4.0200   4.8800   5.1150   5.6029   5.6800   6.2302
     7.2579   8.5114   8.7639   9.0579   9.2649   9.2971  10.5664  10.6110
    10.7883  11.8108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0033   1.0659   1.0178   0.9724   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.1142 (  7597 PWs)   bands (ev):

   -77.3366 -77.3124 -43.4330 -43.4310 -43.3268 -43.3248 -43.2171 -43.1906
    -4.8739  -4.0291   3.9816   4.7084   5.2616   5.6357   5.7023   6.2853
     7.2547   8.5123   8.7679   9.0771   9.2642   9.3017  10.3998  10.6090
    11.0945  11.7315

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0035   1.0719   1.0187   0.9648   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.2285 (  7626 PWs)   bands (ev):

   -77.3366 -77.3124 -43.4330 -43.4310 -43.3268 -43.3248 -43.2171 -43.1906
    -4.7358  -4.1898   3.9829   4.3989   5.4768   5.5641   5.8683   6.3790
     7.2474   8.5411   8.7381   9.1188   9.2625   9.3114  10.3990  10.7213
    11.1599  11.5448

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0022   1.0814   1.0206   0.9481   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551-0.3427 (  7616 PWs)   bands (ev):

   -77.3366 -77.3124 -43.4330 -43.4310 -43.3268 -43.3248 -43.2171 -43.1906
    -4.6195  -4.3175   4.1256   4.1291   5.5337   5.5594   5.9497   6.4209
     7.2432   8.5849   8.6899   9.1389   9.2615   9.3164  10.5379  10.8039
    10.9916  11.4246

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0010   1.0832   1.0218   0.9391   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.0000 (  7612 PWs)   bands (ev):

   -77.3310 -77.3179 -43.4101 -43.4067 -43.3526 -43.3492 -43.2109 -43.1965
    -4.5844  -4.0438   4.4013   4.4674   4.6390   5.6191   5.8050   6.1127
     7.6994   8.3201   8.6790   8.7999   8.8873   8.8978  10.3794  10.4501
    10.7990  11.5132

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   1.0055   1.0163   1.0183   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.1142 (  7625 PWs)   bands (ev):

   -77.3310 -77.3179 -43.4101 -43.4067 -43.3526 -43.3492 -43.2109 -43.1965
    -4.5503  -4.0740   4.0588   4.2476   5.1175   5.7350   5.7800   6.1382
     7.6946   8.3255   8.6560   8.7987   8.8782   8.9000  10.3589  10.7272
    10.8485  11.4964

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0054   1.0147   1.0187   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.2285 (  7615 PWs)   bands (ev):

   -77.3310 -77.3179 -43.4101 -43.4067 -43.3526 -43.3492 -43.2109 -43.1965
    -4.4618  -4.1546   3.7783   3.9595   5.5990   5.7385   5.8883   6.1807
     7.6848   8.3531   8.5830   8.7965   8.8704   8.8990  10.5962  10.9695
    11.0362  11.4399

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0052   1.0135   1.0185   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826-0.3427 (  7600 PWs)   bands (ev):

   -77.3310 -77.3179 -43.4101 -43.4067 -43.3526 -43.3492 -43.2109 -43.1965
    -4.3890  -4.2236   3.7077   3.8129   5.7205   5.8480   5.8902   6.1993
     7.6798   8.3894   8.5198   8.7954   8.8702   8.8970  10.9231  10.9800
    11.0527  11.3886

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0134   1.0181   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.0000 (  7614 PWs)   bands (ev):

   -77.3244 -77.3244 -43.3820 -43.3820 -43.3780 -43.3780 -43.2036 -43.2036
    -4.2576  -4.2576   4.2123   4.2123   5.2701   5.2701   5.9598   5.9598
     8.2374   8.2374   8.4364   8.4364   8.7646   8.7646  10.3242  10.3242
    11.1444  11.1444

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0033   1.0033   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.1142 (  7644 PWs)   bands (ev):

   -77.3245 -77.3245 -43.3820 -43.3820 -43.3780 -43.3780 -43.2036 -43.2036
    -4.2520  -4.2520   3.9960   3.9960   5.5053   5.5053   5.9580   5.9580
     8.2335   8.2335   8.4375   8.4375   8.7435   8.7435  10.4708  10.4708
    11.1740  11.1740

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0024   1.0024   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.2285 (  7610 PWs)   bands (ev):

   -77.3244 -77.3244 -43.3820 -43.3820 -43.3780 -43.3780 -43.2036 -43.2036
    -4.2408  -4.2408   3.6972   3.6972   5.8408   5.8408   5.9543   5.9543
     8.2258   8.2258   8.4400   8.4400   8.7008   8.7008  10.8190  10.8190
    11.2343  11.2343

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0012   1.0012   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102-0.3427 (  7632 PWs)   bands (ev):

   -77.3245 -77.3245 -43.3820 -43.3820 -43.3780 -43.3780 -43.2036 -43.2036
    -4.2351  -4.2351   3.5786   3.5786   5.9525   5.9525   5.9772   5.9772
     8.2220   8.2220   8.4415   8.4415   8.6788   8.6788  11.0363  11.0363
    11.2651  11.2651

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0008   1.0008   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.0000 (  7619 PWs)   bands (ev):

   -77.3392 -77.3099 -43.4562 -43.4290 -43.3281 -43.3006 -43.2200 -43.1880
    -5.0878  -3.9536   3.7449   5.1638   5.4474   5.6584   5.7445   6.1946
     7.0473   8.7778   8.8382   8.8505   9.4812   9.5011  10.4943  10.8224
    11.2756  11.5612

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0040   1.0091   1.0106   0.5277   0.4739   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.1142 (  7608 PWs)   bands (ev):

   -77.3392 -77.3099 -43.4562 -43.4290 -43.3281 -43.3006 -43.2200 -43.1880
    -5.0292  -4.0324   3.8171   5.0077   5.4619   5.5310   5.8970   6.2901
     7.0454   8.7960   8.8634   8.8924   9.4795   9.5064  10.5083  10.5318
    11.3817  11.5596

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0052   1.0124   1.0172   0.5325   0.4597   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.2285 (  7623 PWs)   bands (ev):

   -77.3392 -77.3099 -43.4562 -43.4290 -43.3281 -43.3006 -43.2200 -43.1880
    -4.8732  -4.2282   4.0176   4.7012   5.4242   5.4508   6.0558   6.4512
     7.0406   8.8125   8.8919   9.0414   9.4766   9.5175  10.3034  10.5573
    11.0287  11.6551

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0065   1.0171   1.0604   0.5403   0.4307   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275-0.3427 (  7606 PWs)   bands (ev):

   -77.3391 -77.3099 -43.4562 -43.4290 -43.3281 -43.3006 -43.2200 -43.1880
    -4.7416  -4.3794   4.2333   4.4456   5.3869   5.4391   6.1202   6.5212
     7.0374   8.8194   8.9078   9.1258   9.4753   9.5237  10.2589  10.6275
    10.8155  11.5934

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0071   1.0203   1.0823   0.5440   0.4147   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.0000 (  7605 PWs)   bands (ev):

   -77.3357 -77.3133 -43.4534 -43.4031 -43.3555 -43.3047 -43.2160 -43.1915
    -4.8439  -3.9442   4.1566   4.7279   5.0483   5.6478   5.7398   6.1260
     7.2951   8.3411   8.7159   8.8363   9.2313   9.2564  10.4613  10.7504
    10.7741  11.3391

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0016   1.0089   1.0516   1.0276   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.1142 (  7599 PWs)   bands (ev):

   -77.3357 -77.3133 -43.4534 -43.4031 -43.3555 -43.3047 -43.2160 -43.1915
    -4.7943  -4.0030   4.1084   4.6134   5.1718   5.6175   5.7514   6.2077
     7.2889   8.3748   8.7235   8.8609   9.2299   9.2585  10.4133  10.5288
    11.0573  11.3404

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0018   1.0120   1.0527   1.0253   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.2285 (  7616 PWs)   bands (ev):

   -77.3357 -77.3133 -43.4534 -43.4031 -43.3555 -43.3047 -43.2160 -43.1916
    -4.6631  -4.1527   4.0763   4.3897   5.3812   5.5716   5.7439   6.3481
     7.2757   8.4738   8.7043   8.9127   9.2273   9.2613  10.3875  10.5175
    10.8959  11.5657

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0214   1.0547   1.0220   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551-0.3427 (  7614 PWs)   bands (ev):

   -77.3357 -77.3133 -43.4534 -43.4031 -43.3555 -43.3047 -43.2160 -43.1916
    -4.5523  -4.2727   4.1259   4.2314   5.4608   5.6187   5.6806   6.4098
     7.2688   8.5743   8.6421   8.9380   9.2264   9.2621  10.4819  10.4855
    10.7796  11.6254

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0004   1.0274   1.0554   1.0212   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.0000 (  7621 PWs)   bands (ev):

   -77.3305 -77.3184 -43.4394 -43.3865 -43.3735 -43.3202 -43.2103 -43.1970
    -4.5141  -4.0074   4.2986   4.4074   4.7663   5.7185   5.8405   6.0492
     7.6750   8.0891   8.5974   8.6432   8.9160   9.0311  10.2175  10.4133
    10.7637  11.1223

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0004   1.0221   1.0568   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.1142 (  7611 PWs)   bands (ev):

   -77.3305 -77.3184 -43.4394 -43.3865 -43.3735 -43.3202 -43.2103 -43.1970
    -4.4819  -4.0358   4.1013   4.2282   5.0693   5.6931   5.8890   6.0991
     7.6641   8.1208   8.5872   8.6470   8.9148   9.0279  10.2525  10.4021
    10.9495  11.1419

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0557   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.2285 (  7606 PWs)   bands (ev):

   -77.3305 -77.3184 -43.4394 -43.3865 -43.3735 -43.3202 -43.2102 -43.1970
    -4.3985  -4.1116   3.8486   4.0239   5.4224   5.6484   5.9240   6.2056
     7.6450   8.2025   8.5385   8.6557   8.9127   9.0268  10.3496  10.4475
    11.0781  11.3683

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0214   1.0554   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826-0.3427 (  7620 PWs)   bands (ev):

   -77.3305 -77.3184 -43.4394 -43.3865 -43.3735 -43.3202 -43.2102 -43.1970
    -4.3295  -4.1768   3.7632   3.9278   5.6009   5.6159   5.8964   6.2618
     7.6367   8.2646   8.4876   8.6609   8.9117   9.0291  10.3856  10.5123
    11.0793  11.5393

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0006   1.0212   1.0562   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.0000 (  7640 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4160 -43.4160 -43.3444 -43.3444 -43.2036 -43.2036
    -4.2035  -4.2035   4.1416   4.1416   5.3854   5.3854   5.9524   5.9524
     7.9998   7.9998   8.5077   8.5078   8.7979   8.7979  10.2147  10.2147
    10.9027  10.9027

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.1142 (  7614 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4160 -43.4160 -43.3444 -43.3444 -43.2036 -43.2036
    -4.1985  -4.1985   3.9962   3.9962   5.4966   5.4966   5.9849   5.9849
     8.0031   8.0031   8.4992   8.4992   8.8010   8.8010  10.2642  10.2642
    11.0037  11.0037

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.2285 (  7604 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4160 -43.4160 -43.3444 -43.3444 -43.2036 -43.2036
    -4.1884  -4.1884   3.7661   3.7661   5.6393   5.6393   6.0651   6.0651
     8.0143   8.0143   8.4781   8.4781   8.8060   8.8060  10.3690  10.3690
    11.2298  11.2298

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102-0.3427 (  7608 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4160 -43.4160 -43.3444 -43.3444 -43.2036 -43.2036
    -4.1833  -4.1833   3.6689   3.6689   5.6853   5.6853   6.1106   6.1106
     8.0223   8.0223   8.4654   8.4654   8.8079   8.8079  10.4242  10.4242
    11.3570  11.3570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.0000 (  7593 PWs)   bands (ev):

   -77.3330 -77.3159 -43.4639 -43.3891 -43.3708 -43.2954 -43.2130 -43.1943
    -4.6211  -3.9071   4.3628   4.5647   4.6792   5.8121   5.8432   6.0228
     7.4379   7.9854   8.4735   8.5585   9.1169   9.2311  10.5012  10.5499
    10.6562  10.7504

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0811   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.1142 (  7608 PWs)   bands (ev):

   -77.3330 -77.3159 -43.4639 -43.3891 -43.3708 -43.2954 -43.2130 -43.1943
    -4.5797  -3.9519   4.2744   4.5258   4.7470   5.7651   5.8064   6.1354
     7.4197   8.0549   8.4920   8.5736   9.1165   9.2311  10.3655  10.3980
    10.7159  10.9955

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.2285 (  7608 PWs)   bands (ev):

   -77.3330 -77.3159 -43.4639 -43.3891 -43.3708 -43.2954 -43.2130 -43.1943
    -4.4707  -4.0678   4.1091   4.4819   4.9307   5.5604   5.7852   6.3087
     7.3882   8.2322   8.5329   8.5655   9.1157   9.2315  10.1058  10.3794
    10.7478  11.3649

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0809   1.0514   0.0002   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551-0.3427 (  7620 PWs)   bands (ev):

   -77.3330 -77.3159 -43.4639 -43.3891 -43.3708 -43.2954 -43.2130 -43.1943
    -4.3784  -4.1636   4.0364   4.4646   5.1030   5.3772   5.7742   6.3738
     7.3748   8.3803   8.4991   8.5558   9.1151   9.2321   9.9912  10.4123
    10.7563  11.5541

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0808   1.0509   0.0016   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.0000 (  7616 PWs)   bands (ev):

   -77.3290 -77.3198 -43.4616 -43.4213 -43.3398 -43.2990 -43.2085 -43.1984
    -4.3276  -3.9253   4.0341   4.1758   5.1226   5.9242   5.9579   5.9856
     7.6748   7.7801   8.2026   8.3264   8.9644   9.2051  10.0350  10.2056
    10.6263  10.6828

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0688   0.0007   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.1142 (  7600 PWs)   bands (ev):

   -77.3290 -77.3197 -43.4616 -43.4212 -43.3398 -43.2990 -43.2085 -43.1984
    -4.3014  -3.9478   3.9955   4.1917   5.0459   5.7644   6.0183   6.0996
     7.6314   7.8546   8.2332   8.3452   8.9643   9.1977  10.0168  10.0776
    10.7444  10.8257

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0724   0.0010   0.0003
     0.0000   0.0000

          k = 0.2551 0.3826 0.2285 (  7597 PWs)   bands (ev):

   -77.3290 -77.3198 -43.4616 -43.4212 -43.3398 -43.2990 -43.2085 -43.1984
    -4.2339  -4.0082   3.9095   4.2141   5.0175   5.5332   6.0089   6.2518
     7.5894   7.9782   8.2994   8.3637   8.9640   9.1859   9.8542  10.0627
    10.8501  11.1476

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   1.0769   0.0143   0.0004
     0.0000   0.0000

          k = 0.2551 0.3826-0.3427 (  7608 PWs)   bands (ev):

   -77.3290 -77.3198 -43.4616 -43.4212 -43.3398 -43.2990 -43.2085 -43.1984
    -4.1776  -4.0609   3.8633   4.2204   5.0738   5.3888   5.9909   6.3033
     7.5764   8.0445   8.3434   8.3510   8.9638   9.1819   9.7756  10.0774
    10.8823  11.3162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   1.0781   0.0409   0.0003
     0.0000   0.0000

          k = 0.2551-0.5102 0.0000 (  7610 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4467 -43.4467 -43.3146 -43.3146 -43.2034 -43.2034
    -4.0669  -4.0669   3.9259   3.9259   5.6915   5.6915   5.9710   5.9710
     7.7909   7.7909   8.1577   8.1577   9.0092   9.0092   9.9196   9.9196
    10.6603  10.6603

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0493   1.0493   0.0053   0.0053
     0.0000   0.0000

          k = 0.2551-0.5102 0.1142 (  7616 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4467 -43.4467 -43.3146 -43.3146 -43.2034 -43.2034
    -4.0634  -4.0634   3.9150   3.9150   5.5420   5.5420   6.0815   6.0815
     7.7891   7.7891   8.1911   8.1911   9.0067   9.0067   9.8753   9.8753
    10.7915  10.7915

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0484   1.0484   0.0105   0.0105
     0.0000   0.0000

          k = 0.2551-0.5102 0.2285 (  7584 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4467 -43.4467 -43.3146 -43.3146 -43.2034 -43.2034
    -4.0564  -4.0564   3.8889   3.8889   5.3793   5.3793   6.1670   6.1670
     7.7940   7.7940   8.2536   8.2536   9.0024   9.0024   9.8132   9.8132
    11.0021  11.0021

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0470   1.0470   0.0253   0.0253
     0.0000   0.0000

          k = 0.2551-0.5102-0.3427 (  7604 PWs)   bands (ev):

   -77.3244 -77.3244 -43.4467 -43.4467 -43.3146 -43.3146 -43.2034 -43.2034
    -4.0529  -4.0529   3.8736   3.8736   5.3240   5.3240   6.1847   6.1847
     7.7992   7.7992   8.2835   8.2835   9.0006   9.0006   9.7891   9.7891
    11.0843  11.0843

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0464   1.0464   0.0346   0.0346
     0.0000   0.0000

          k = 0.3826 0.3826 0.0000 (  7607 PWs)   bands (ev):

   -77.3269 -77.3218 -43.4716 -43.4498 -43.3123 -43.2902 -43.2060 -43.2006
    -4.0965  -3.8697   3.7535   3.8382   5.6182   5.9741   5.9975   6.2103
     7.6660   7.7641   7.8317   7.9827   8.9729   9.2898   9.6927   9.8345
    10.5567  10.5797

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0374   0.9837   0.1043   0.0189
     0.0000   0.0000

          k = 0.3826 0.3826 0.1142 (  7618 PWs)   bands (ev):

   -77.3269 -77.3218 -43.4716 -43.4498 -43.3123 -43.2901 -43.2060 -43.2006
    -4.0810  -3.8819   3.7827   3.9181   5.3572   5.8418   6.1338   6.1780
     7.6346   7.8069   7.8776   8.0315   8.9642   9.2896   9.6544   9.7144
    10.6421  10.7007

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   0.9841   0.1517   0.0831
     0.0000   0.0000

          k = 0.3826 0.3826 0.2285 (  7615 PWs)   bands (ev):

   -77.3269 -77.3218 -43.4716 -43.4498 -43.3123 -43.2901 -43.2060 -43.2006
    -4.0410  -3.9150   3.8516   4.1201   5.0279   5.5009   6.1133   6.2502
     7.6053   7.8746   7.9604   8.1164   8.9425   9.2892   9.5437   9.5810
    10.7503  10.9190

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9847   0.3650   0.2805
     0.0000   0.0000

          k = 0.3826 0.3826-0.3427 (  7612 PWs)   bands (ev):

   -77.3269 -77.3218 -43.4716 -43.4498 -43.3123 -43.2901 -43.2060 -43.2006
    -4.0078  -3.9448   3.8939   4.2629   4.8878   5.2936   6.0837   6.2739
     7.5972   7.9067   7.9989   8.1549   8.9289   9.2892   9.4780   9.5454
    10.7885  11.0118

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0251   0.9847   0.5364   0.3609
     0.0000   0.0000

          k = 0.3826-0.5102 0.0000 (  7610 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4675 -43.4675 -43.2949 -43.2949 -43.2032 -43.2032
    -3.9208  -3.9208   3.6548   3.6548   5.9965   5.9965   6.0908   6.0908
     7.7434   7.7434   7.7879   7.7879   9.1197   9.1197   9.5578   9.5578
    10.5664  10.5664

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0815   1.0815   0.3318   0.3318
     0.0000   0.0000

          k = 0.3826-0.5102 0.1142 (  7620 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4675 -43.4675 -43.2949 -43.2949 -43.2032 -43.2032
    -3.9191  -3.9191   3.7186   3.7186   5.7268   5.7268   6.1886   6.1886
     7.7262   7.7262   7.8531   7.8531   9.1016   9.1016   9.5013   9.5013
    10.6585  10.6585

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0782   1.0782   0.4732   0.4732
     0.0000   0.0000

          k = 0.3826-0.5102 0.2285 (  7612 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4675 -43.4675 -43.2949 -43.2949 -43.2032 -43.2032
    -3.9157  -3.9157   3.8741   3.8741   5.3620   5.3620   6.1945   6.1945
     7.7190   7.7190   7.9524   7.9524   9.0547   9.0547   9.4201   9.4201
    10.7959  10.7959

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0649   1.0649   0.6958   0.6958
     0.0000   0.0000

          k = 0.3826-0.5102-0.3427 (  7596 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4675 -43.4675 -43.2949 -43.2949 -43.2032 -43.2032
    -3.9141  -3.9141   3.9757   3.9757   5.1787   5.1787   6.1800   6.1800
     7.7180   7.7180   7.9985   7.9985   9.0255   9.0255   9.3909   9.3909
    10.8474  10.8474

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0549   1.0549   0.7729   0.7729
     0.0000   0.0000

          k =-0.5102-0.5102 0.0000 (  7672 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4748 -43.4748 -43.2880 -43.2880 -43.2032 -43.2032
    -3.8571  -3.8571   3.5291   3.5291   6.0464   6.0464   6.2534   6.2534
     7.5732   7.5732   7.8546   7.8546   9.1429   9.1429   9.3306   9.3306
    10.5502  10.5502

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0833   1.0833   0.9117   0.9117
     0.0000   0.0000

          k =-0.5102-0.5102 0.1142 (  7632 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4748 -43.4748 -43.2880 -43.2880 -43.2032 -43.2032
    -3.8563  -3.8563   3.6102   3.6102   5.8546   5.8546   6.2245   6.2245
     7.6354   7.6354   7.8441   7.8441   9.0640   9.0640   9.3303   9.3303
    10.6268  10.6268

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0679   1.0679   0.9122   0.9122
     0.0000   0.0000

          k =-0.5102-0.5102 0.2285 (  7600 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4748 -43.4748 -43.2880 -43.2880 -43.2032 -43.2032
    -3.8545  -3.8545   3.8119   3.8119   5.4610   5.4610   6.1677   6.1677
     7.7360   7.7360   7.8250   7.8250   8.9358   8.9358   9.3298   9.3298
    10.7435  10.7435

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0269   1.0269   0.9133   0.9133
     0.0000   0.0000

          k =-0.5102-0.5102-0.3427 (  7584 PWs)   bands (ev):

   -77.3243 -77.3243 -43.4748 -43.4748 -43.2880 -43.2880 -43.2032 -43.2032
    -3.8537  -3.8537   3.9488   3.9488   5.2383   5.2383   6.1398   6.1398
     7.7790   7.7790   7.8164   7.8164   8.8814   8.8814   9.3296   9.3296
    10.7893  10.7893

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0153   1.0153   0.9138   0.9138
     0.0000   0.0000

     the Fermi energy is     9.5293 ev

!    total energy              =    -749.74974041 Ry
     Harris-Foulkes estimate   =    -749.74974041 Ry
     estimated scf accuracy    <          3.4E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -479.74859417 Ry
     hartree contribution      =     257.96775987 Ry
     xc contribution           =    -129.77323693 Ry
     ewald contribution        =    -242.70882629 Ry
     one-center paw contrib.   =    -155.49167324 Ry
     smearing contrib. (-TS)   =       0.00483036 Ry

     convergence has been achieved in  26 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00043265
     atom    4 type  2   force =     0.00000000    0.00000000    0.00043265
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28540641
     atom    4 type  2   force =     0.00000000    0.00000000    0.28540641
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.94385827
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.94385827
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000   -0.00000000  -18.69157562
     atom    4 type  2   force =     0.00000000    0.00000000   18.69157562
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.03269112
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.03269112
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000612     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.34
   0.00000145   0.00000000   0.00000000          0.21      0.00      0.00
   0.00000000   0.00000145   0.00000000          0.00      0.21      0.00
   0.00000000   0.00000000   0.00000413          0.00      0.00      0.61

     kinetic stress (kbar)  27145.20      0.00      0.00
                                0.00  27145.20      0.00
                                0.00      0.00  27148.35

     local   stress (kbar) -48783.42      0.00      0.00
                                0.00 -48783.42     -0.00
                                0.00     -0.00  81066.47

     nonloc. stress (kbar) -16075.49     -0.00      0.00
                               -0.00 -16075.49      0.00
                                0.00      0.00 -15866.61

     hartree stress (kbar)  45021.69      0.00      0.00
                                0.00  45021.69     -0.00
                                0.00     -0.00 -14849.87

     exc-cor stress (kbar)  12588.39      0.00      0.00
                                0.00  12588.39     -0.00
                                0.00     -0.00  12585.41

     corecor stress (kbar) -19729.38     -0.00      0.00
                               -0.00 -19729.38      0.00
                                0.00      0.00 -19739.91

     ewald   stress (kbar)   -187.93     -0.00     -0.00
                               -0.00   -187.93      0.00
                               -0.00      0.00 -70369.92

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.15     -0.00      0.00
                               -0.00     21.15     -0.00
                                0.00     -0.00     26.68



     number of scf cycles    =   9
     number of bfgs steps    =   8

     enthalpy old            =    -749.7497389362 Ry
     enthalpy new            =    -749.7497404088 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0025833718 bohr
     new conv_thr            =            1.0E-14 Ry

     new unit-cell volume =    504.91080 a.u.^3 (    74.82006 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.689801111  -0.000000000   0.000000000
  -0.000000000   3.689801111   0.000000000
   0.000000000   0.000000000   5.495562360

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.844900555   1.844900555   0.000000000
Se      -0.000000000   1.844900555   1.413282979
Se       1.844900555  -0.000000000   4.082279381



     Writing output data file aiida.save
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     extrapolated charge   44.02047, renormalised to   44.00000

     total cpu time spent up to now is     1234.9 secs

     per-process dynamical memory:    72.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is     1237.9 secs

     total energy              =    -749.74640748 Ry
     Harris-Foulkes estimate   =    -749.54864035 Ry
     estimated scf accuracy    <       0.00337488 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is     1241.0 secs

     total energy              =    -749.73989381 Ry
     Harris-Foulkes estimate   =    -749.76442676 Ry
     estimated scf accuracy    <       0.14622141 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is     1243.9 secs

     total energy              =    -749.74978469 Ry
     Harris-Foulkes estimate   =    -749.74995975 Ry
     estimated scf accuracy    <       0.00258164 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.87E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is     1246.6 secs

     total energy              =    -749.74969909 Ry
     Harris-Foulkes estimate   =    -749.74983396 Ry
     estimated scf accuracy    <       0.00125904 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.86E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is     1249.2 secs

     total energy              =    -749.74974412 Ry
     Harris-Foulkes estimate   =    -749.74974749 Ry
     estimated scf accuracy    <       0.00024399 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     1251.9 secs

     total energy              =    -749.74975512 Ry
     Harris-Foulkes estimate   =    -749.74975723 Ry
     estimated scf accuracy    <       0.00021048 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.78E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is     1254.6 secs

     total energy              =    -749.74976899 Ry
     Harris-Foulkes estimate   =    -749.74975694 Ry
     estimated scf accuracy    <       0.00017000 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is     1257.2 secs

     total energy              =    -749.74976495 Ry
     Harris-Foulkes estimate   =    -749.74977129 Ry
     estimated scf accuracy    <       0.00028430 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is     1259.9 secs

     total energy              =    -749.74976206 Ry
     Harris-Foulkes estimate   =    -749.74976560 Ry
     estimated scf accuracy    <       0.00023230 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is     1262.5 secs

     total energy              =    -749.74972365 Ry
     Harris-Foulkes estimate   =    -749.74976240 Ry
     estimated scf accuracy    <       0.00019960 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is     1265.2 secs

     total energy              =    -749.74974130 Ry
     Harris-Foulkes estimate   =    -749.74974138 Ry
     estimated scf accuracy    <       0.00000036 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.20E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     1268.3 secs

     total energy              =    -749.74974265 Ry
     Harris-Foulkes estimate   =    -749.74974260 Ry
     estimated scf accuracy    <       0.00000056 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.20E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is     1270.9 secs

     total energy              =    -749.74974248 Ry
     Harris-Foulkes estimate   =    -749.74974265 Ry
     estimated scf accuracy    <       0.00000077 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     1273.6 secs

     total energy              =    -749.74974252 Ry
     Harris-Foulkes estimate   =    -749.74974251 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is     1276.3 secs

     total energy              =    -749.74974248 Ry
     Harris-Foulkes estimate   =    -749.74974252 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     1279.0 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          3.8E-10 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.74E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1282.1 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.74E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1284.7 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration # 19     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.74E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     1287.6 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     iteration # 20     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1290.3 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration # 21     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1293.0 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration # 22     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1295.7 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          2.3E-12 Ry

     iteration # 23     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1298.3 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     iteration # 24     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1300.9 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     iteration # 25     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1303.6 secs

     total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          2.5E-13 Ry

     iteration # 26     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1306.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7587 PWs)   bands (ev):

   -77.3485 -77.3142 -43.4598 -43.4598 -43.3095 -43.3095 -43.2298 -43.1922
    -5.2737  -3.9833   3.4478   5.2981   5.5699   5.5699   6.3107   6.3107
     6.8595   8.7870   8.8362   9.6720   9.7278   9.7278  10.2933  10.4692
    12.0390  12.0390

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0050   1.0096   0.1202   0.0667   0.0667   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1142 (  7587 PWs)   bands (ev):

   -77.3485 -77.3142 -43.4598 -43.4598 -43.3095 -43.3095 -43.2298 -43.1922
    -5.2098  -4.0761   3.5698   5.1915   5.5060   5.5060   6.4006   6.4006
     6.8598   8.8346   8.8555   9.6718   9.7559   9.7559  10.0567  10.4693
    11.8775  11.8775

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0095   1.0122   0.1206   0.0480   0.0480   0.0004   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2284 (  7608 PWs)   bands (ev):

   -77.3485 -77.3142 -43.4598 -43.4598 -43.3095 -43.3095 -43.2298 -43.1923
    -5.0395  -4.3029   3.8839   4.9012   5.4062   5.4062   6.5540   6.5540
     6.8604   8.8950   8.9220   9.6712   9.7679   9.8260   9.8260  10.4693
    11.5631  11.5631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0190   1.0251   0.1213   0.0415   0.0194   0.0194   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3425 (  7616 PWs)   bands (ev):

   -77.3485 -77.3142 -43.4598 -43.4598 -43.3095 -43.3095 -43.2297 -43.1923
    -4.8968  -4.4732   4.1542   4.6397   5.3646   5.3646   6.6229   6.6229
     6.8607   8.9153   8.9562   9.6708   9.6813   9.8709   9.8709  10.4693
    11.4045  11.4045

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0235   1.0343   0.1217   0.1096   0.0102   0.0102   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.0000 (  7597 PWs)   bands (ev):

   -77.3472 -77.3155 -43.4547 -43.4541 -43.3158 -43.3152 -43.2283 -43.1936
    -5.1826  -3.9738   3.5945   5.3604   5.3609   5.5955   5.9603   6.2907
     6.9608   8.7843   8.8106   9.2366   9.5623   9.6208  10.4735  10.6530
    11.3835  11.9818

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0048   1.0069   1.0412   0.3067   0.1932   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.1142 (  7613 PWs)   bands (ev):

   -77.3472 -77.3155 -43.4547 -43.4541 -43.3158 -43.3152 -43.2283 -43.1936
    -5.1215  -4.0591   3.6893   5.1297   5.4147   5.5371   6.0838   6.3703
     6.9602   8.8104   8.8342   9.2485   9.5618   9.6389  10.4062  10.4901
    11.4997  11.8450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0069   1.0094   1.0290   0.3079   0.1645   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.2284 (  7616 PWs)   bands (ev):

   -77.3472 -77.3155 -43.4547 -43.4541 -43.3158 -43.3153 -43.2283 -43.1936
    -4.9587  -4.2693   3.9414   4.7899   5.3870   5.4451   6.2775   6.5064
     6.9582   8.8477   8.8748   9.3128   9.5603   9.6799  10.1716  10.5386
    11.3465  11.5641

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0111   1.0153   0.9334   0.3111   0.1112   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275-0.3425 (  7616 PWs)   bands (ev):

   -77.3472 -77.3155 -43.4547 -43.4541 -43.3158 -43.3152 -43.2283 -43.1936
    -4.8221  -4.4292   4.1796   4.5237   5.3685   5.4065   6.3613   6.5679
     6.9566   8.8680   8.8800   9.3712   9.5591   9.7030  10.1119  10.5768
    11.1968  11.4122

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0141   1.0162   0.8057   0.3138   0.0875   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.0000 (  7615 PWs)   bands (ev):

   -77.3434 -77.3192 -43.4398 -43.4379 -43.3336 -43.3316 -43.2240 -43.1975
    -4.9321  -3.9732   4.0138   4.8726   5.1081   5.5955   5.6729   6.2244
     7.2509   8.5049   8.7563   9.0514   9.2584   9.2905  10.5605  10.6049
    10.7807  11.8039

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0032   1.0659   1.0177   0.9724   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.1142 (  7597 PWs)   bands (ev):

   -77.3434 -77.3192 -43.4398 -43.4379 -43.3336 -43.3316 -43.2240 -43.1975
    -4.8801  -4.0364   3.9757   4.7017   5.2537   5.6288   5.6948   6.2791
     7.2477   8.5057   8.7605   9.0704   9.2576   9.2951  10.3931  10.6030
    11.0872  11.7248

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0034   1.0718   1.0186   0.9648   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.2284 (  7626 PWs)   bands (ev):

   -77.3434 -77.3192 -43.4398 -43.4379 -43.3336 -43.3316 -43.2240 -43.1975
    -4.7426  -4.1966   3.9774   4.3930   5.4681   5.5576   5.8607   6.3723
     7.2404   8.5341   8.7311   9.1118   9.2560   9.3047  10.3918  10.7149
    11.1529  11.5387

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0022   1.0813   1.0206   0.9482   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551-0.3425 (  7616 PWs)   bands (ev):

   -77.3434 -77.3192 -43.4398 -43.4379 -43.3336 -43.3316 -43.2240 -43.1975
    -4.6271  -4.3233   4.1202   4.1236   5.5274   5.5506   5.9419   6.4140
     7.2362   8.5774   8.6834   9.1319   9.2550   9.3097  10.5300  10.7971
    10.9852  11.4190

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0010   1.0832   1.0217   0.9392   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.0000 (  7612 PWs)   bands (ev):

   -77.3378 -77.3247 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.5906  -4.0508   4.3937   4.4607   4.6328   5.6116   5.7981   6.1065
     7.6925   8.3135   8.6718   8.7932   8.8806   8.8911  10.3730  10.4428
    10.7932  11.5069

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   1.0055   1.0163   1.0183   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.1142 (  7625 PWs)   bands (ev):

   -77.3378 -77.3247 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.5566  -4.0810   4.0529   4.2411   5.1100   5.7272   5.7733   6.1318
     7.6877   8.3188   8.6488   8.7920   8.8715   8.8932  10.3520  10.7201
    10.8426  11.4900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0054   1.0147   1.0187   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.2284 (  7615 PWs)   bands (ev):

   -77.3378 -77.3247 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.4685  -4.1613   3.7730   3.9538   5.5906   5.7320   5.8800   6.1741
     7.6779   8.3461   8.5759   8.7898   8.8638   8.8922  10.5891  10.9631
    11.0289  11.4337

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0052   1.0135   1.0185   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826-0.3425 (  7600 PWs)   bands (ev):

   -77.3378 -77.3247 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.3962  -4.2299   3.7025   3.8076   5.7141   5.8391   5.8821   6.1926
     7.6729   8.3820   8.5130   8.7887   8.8636   8.8901  10.9154  10.9730
    11.0458  11.3825

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0134   1.0181   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.0000 (  7614 PWs)   bands (ev):

   -77.3313 -77.3313 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2642  -4.2642   4.2052   4.2052   5.2633   5.2633   5.9532   5.9532
     8.2306   8.2306   8.4297   8.4297   8.7577   8.7577  10.3173  10.3173
    11.1386  11.1386

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0033   1.0033   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.1142 (  7644 PWs)   bands (ev):

   -77.3313 -77.3313 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2586  -4.2586   3.9896   3.9896   5.4977   5.4977   5.9514   5.9514
     8.2267   8.2267   8.4307   8.4307   8.7366   8.7366  10.4638  10.4638
    11.1679  11.1679

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0024   1.0024   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.2284 (  7610 PWs)   bands (ev):

   -77.3313 -77.3313 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2475  -4.2475   3.6917   3.6917   5.8325   5.8325   5.9478   5.9478
     8.2190   8.2190   8.4330   8.4331   8.6939   8.6939  10.8117  10.8117
    11.2279  11.2279

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0012   1.0012   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102-0.3425 (  7632 PWs)   bands (ev):

   -77.3313 -77.3313 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2418  -4.2418   3.5734   3.5734   5.9459   5.9459   5.9687   5.9687
     8.2152   8.2152   8.4344   8.4344   8.6720   8.6720  11.0289  11.0289
    11.2586  11.2586

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0008   1.0008   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.0000 (  7619 PWs)   bands (ev):

   -77.3460 -77.3167 -43.4630 -43.4358 -43.3349 -43.3073 -43.2269 -43.1949
    -5.0937  -3.9613   3.7388   5.1567   5.4385   5.6510   5.7391   6.1891
     7.0402   8.7701   8.8323   8.8439   9.4747   9.4945  10.4881  10.8160
    11.2683  11.5534

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0040   1.0092   1.0106   0.5275   0.4738   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.1142 (  7608 PWs)   bands (ev):

   -77.3460 -77.3167 -43.4630 -43.4358 -43.3349 -43.3073 -43.2269 -43.1949
    -5.0353  -4.0398   3.8110   5.0008   5.4532   5.5246   5.8904   6.2841
     7.0384   8.7891   8.8568   8.8855   9.4730   9.4998  10.5021  10.5252
    11.3744  11.5524

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0052   1.0124   1.0172   0.5322   0.4597   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.2284 (  7623 PWs)   bands (ev):

   -77.3460 -77.3167 -43.4630 -43.4358 -43.3349 -43.3073 -43.2269 -43.1949
    -4.8800  -4.2349   4.0117   4.6947   5.4182   5.4424   6.0487   6.4445
     7.0336   8.8061   8.8851   9.0335   9.4701   9.5109  10.2962  10.5511
    11.0225  11.6482

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0065   1.0171   1.0600   0.5400   0.4308   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275-0.3425 (  7606 PWs)   bands (ev):

   -77.3460 -77.3167 -43.4630 -43.4358 -43.3349 -43.3073 -43.2269 -43.1949
    -4.7493  -4.3851   4.2276   4.4391   5.3809   5.4309   6.1129   6.5141
     7.0304   8.8130   8.9009   9.1176   9.4688   9.5170  10.2512  10.6209
    10.8102  11.5869

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0072   1.0203   1.0821   0.5438   0.4149   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.0000 (  7605 PWs)   bands (ev):

   -77.3425 -77.3201 -43.4602 -43.4099 -43.3623 -43.3115 -43.2229 -43.1984
    -4.8500  -3.9516   4.1503   4.7209   5.0423   5.6395   5.7324   6.1202
     7.2880   8.3349   8.7084   8.8298   9.2248   9.2497  10.4552  10.7441
    10.7666  11.3319

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0015   1.0089   1.0515   1.0277   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.1142 (  7599 PWs)   bands (ev):

   -77.3425 -77.3201 -43.4602 -43.4099 -43.3623 -43.3115 -43.2229 -43.1984
    -4.8005  -4.0103   4.1025   4.6069   5.1653   5.6096   5.7437   6.2015
     7.2819   8.3684   8.7161   8.8541   9.2233   9.2518  10.4067  10.5226
    11.0499  11.3336

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0017   1.0120   1.0527   1.0254   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.2284 (  7616 PWs)   bands (ev):

   -77.3425 -77.3201 -43.4602 -43.4099 -43.3623 -43.3115 -43.2229 -43.1985
    -4.6698  -4.1594   4.0707   4.3838   5.3747   5.5636   5.7360   6.3413
     7.2687   8.4670   8.6971   8.9057   9.2208   9.2546  10.3805  10.5115
    10.8889  11.5587

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0213   1.0546   1.0222   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551-0.3425 (  7614 PWs)   bands (ev):

   -77.3425 -77.3201 -43.4602 -43.4099 -43.3623 -43.3115 -43.2229 -43.1984
    -4.5598  -4.2786   4.1203   4.2260   5.4548   5.6098   5.6730   6.4028
     7.2619   8.5666   8.6355   8.9308   9.2199   9.2553  10.4744  10.4798
    10.7727  11.6184

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0004   1.0273   1.0553   1.0213   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.0000 (  7621 PWs)   bands (ev):

   -77.3373 -77.3252 -43.4462 -43.3933 -43.3802 -43.3270 -43.2172 -43.2039
    -4.5203  -4.0145   4.2913   4.4010   4.7601   5.7108   5.8333   6.0428
     7.6680   8.0826   8.5902   8.6364   8.9093   9.0244  10.2111  10.4059
    10.7577  11.1158

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0004   1.0221   1.0568   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.1142 (  7611 PWs)   bands (ev):

   -77.3373 -77.3252 -43.4462 -43.3933 -43.3802 -43.3270 -43.2172 -43.2039
    -4.4882  -4.0428   4.0950   4.2221   5.0624   5.6858   5.8812   6.0925
     7.6572   8.1142   8.5800   8.6403   8.9081   9.0212  10.2459  10.3955
    10.9427  11.1354

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0557   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.2284 (  7606 PWs)   bands (ev):

   -77.3373 -77.3252 -43.4462 -43.3933 -43.3802 -43.3270 -43.2172 -43.2039
    -4.4052  -4.1183   3.8430   4.0183   5.4155   5.6414   5.9156   6.1987
     7.6382   8.1955   8.5313   8.6487   8.9061   9.0201  10.3431  10.4410
    11.0710  11.3614

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0214   1.0553   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826-0.3425 (  7620 PWs)   bands (ev):

   -77.3373 -77.3252 -43.4462 -43.3933 -43.3802 -43.3270 -43.2172 -43.2039
    -4.3367  -4.1831   3.7578   3.9224   5.5946   5.6085   5.8878   6.2548
     7.6299   8.2572   8.4807   8.6539   8.9051   9.0224  10.3796  10.5053
    11.0722  11.5321

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0006   1.0212   1.0561   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.0000 (  7640 PWs)   bands (ev):

   -77.3313 -77.3312 -43.4228 -43.4228 -43.3512 -43.3512 -43.2105 -43.2105
    -4.2100  -4.2100   4.1348   4.1348   5.3786   5.3786   5.9454   5.9454
     7.9930   7.9930   8.5008   8.5009   8.7912   8.7912  10.2078  10.2078
    10.8966  10.8966

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.1142 (  7614 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4228 -43.4228 -43.3512 -43.3512 -43.2105 -43.2105
    -4.2051  -4.2051   3.9899   3.9899   5.4897   5.4897   5.9777   5.9777
     7.9963   7.9963   8.4922   8.4922   8.7943   8.7943  10.2575  10.2575
    10.9973  10.9973

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.2284 (  7604 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4228 -43.4228 -43.3512 -43.3512 -43.2105 -43.2104
    -4.1951  -4.1951   3.7604   3.7604   5.6324   5.6324   6.0575   6.0575
     8.0074   8.0074   8.4710   8.4710   8.7993   8.7993  10.3625  10.3625
    11.2228  11.2228

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102-0.3425 (  7608 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4228 -43.4228 -43.3512 -43.3512 -43.2105 -43.2105
    -4.1900  -4.1900   3.6635   3.6635   5.6784   5.6784   6.1029   6.1029
     8.0154   8.0154   8.4583   8.4583   8.8011   8.8011  10.4177  10.4177
    11.3498  11.3498

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.0000 (  7593 PWs)   bands (ev):

   -77.3398 -77.3227 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2012
    -4.6272  -3.9143   4.3556   4.5589   4.6737   5.8028   5.8355   6.0171
     7.4308   7.9792   8.4668   8.5513   9.1103   9.2244  10.4946  10.5438
    10.6483  10.7438

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0811   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.1142 (  7608 PWs)   bands (ev):

   -77.3398 -77.3227 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2012
    -4.5860  -3.9590   4.2675   4.5204   4.7414   5.7576   5.7973   6.1291
     7.4127   8.0485   8.4853   8.5663   9.1099   9.2244  10.3589  10.3913
    10.7088  10.9887

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.2284 (  7608 PWs)   bands (ev):

   -77.3398 -77.3227 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2012
    -4.4774  -4.0745   4.1030   4.4768   4.9243   5.5536   5.7764   6.3018
     7.3813   8.2250   8.5260   8.5582   9.1091   9.2249  10.0998  10.3726
    10.7411  11.3577

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0809   1.0515   0.0002   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551-0.3425 (  7620 PWs)   bands (ev):

   -77.3398 -77.3227 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2012
    -4.3857  -4.1696   4.0305   4.4595   5.0954   5.3718   5.7654   6.3668
     7.3679   8.3722   8.4923   8.5488   9.1085   9.2254   9.9855  10.4053
    10.7496  11.5466

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0808   1.0510   0.0015   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.0000 (  7616 PWs)   bands (ev):

   -77.3359 -77.3266 -43.4685 -43.4281 -43.3466 -43.3057 -43.2154 -43.2053
    -4.3338  -3.9322   4.0275   4.1700   5.1163   5.9164   5.9494   5.9792
     7.6677   7.7736   8.1959   8.3196   8.9577   9.1984  10.0284  10.1980
    10.6201  10.6764

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0689   0.0007   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.1142 (  7600 PWs)   bands (ev):

   -77.3359 -77.3266 -43.4685 -43.4281 -43.3466 -43.3057 -43.2154 -43.2053
    -4.3078  -3.9547   3.9890   4.1858   5.0400   5.7570   6.0096   6.0929
     7.6245   7.8477   8.2265   8.3382   8.9577   9.1910  10.0101  10.0709
    10.7377  10.8191

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0724   0.0010   0.0003
     0.0000   0.0000

          k = 0.2551 0.3826 0.2284 (  7597 PWs)   bands (ev):

   -77.3358 -77.3266 -43.4685 -43.4281 -43.3466 -43.3057 -43.2154 -43.2053
    -4.2406  -4.0148   3.9033   4.2081   5.0116   5.5268   6.0007   6.2448
     7.5827   7.9709   8.2923   8.3565   8.9574   9.1792   9.8479  10.0563
    10.8433  11.1405

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   1.0769   0.0143   0.0004
     0.0000   0.0000

          k = 0.2551 0.3826-0.3425 (  7608 PWs)   bands (ev):

   -77.3358 -77.3266 -43.4685 -43.4281 -43.3466 -43.3057 -43.2154 -43.2053
    -4.1847  -4.0672   3.8573   4.2144   5.0673   5.3832   5.9827   6.2964
     7.5696   8.0369   8.3360   8.3439   8.9571   9.1752   9.7696  10.0709
    10.8755  11.3091

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   1.0782   0.0406   0.0003
     0.0000   0.0000

          k = 0.2551-0.5102 0.0000 (  7610 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4536 -43.4536 -43.3214 -43.3214 -43.2103 -43.2103
    -4.0735  -4.0735   3.9197   3.9197   5.6849   5.6849   5.9631   5.9631
     7.7839   7.7839   8.1511   8.1511   9.0025   9.0025   9.9125   9.9125
    10.6541  10.6541

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0493   1.0493   0.0053   0.0053
     0.0000   0.0000

          k = 0.2551-0.5102 0.1142 (  7616 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4536 -43.4536 -43.3214 -43.3214 -43.2103 -43.2103
    -4.0700  -4.0700   3.9088   3.9088   5.5356   5.5356   6.0737   6.0737
     7.7822   7.7822   8.1843   8.1843   9.0000   9.0000   9.8685   9.8685
    10.7849  10.7849

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0484   1.0484   0.0106   0.0106
     0.0000   0.0000

          k = 0.2551-0.5102 0.2284 (  7584 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4536 -43.4536 -43.3214 -43.3214 -43.2103 -43.2103
    -4.0631  -4.0631   3.8827   3.8827   5.3732   5.3732   6.1595   6.1595
     7.7870   7.7870   8.2464   8.2464   8.9957   8.9957   9.8068   9.8068
    10.9952  10.9952

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0469   1.0469   0.0252   0.0252
     0.0000   0.0000

          k = 0.2551-0.5102-0.3425 (  7604 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4536 -43.4536 -43.3214 -43.3214 -43.2103 -43.2103
    -4.0596  -4.0596   3.8675   3.8675   5.3180   5.3180   6.1774   6.1774
     7.7922   7.7922   8.2761   8.2761   8.9940   8.9940   9.7829   9.7829
    11.0774  11.0774

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0464   1.0464   0.0344   0.0344
     0.0000   0.0000

          k = 0.3826 0.3826 0.0000 (  7607 PWs)   bands (ev):

   -77.3337 -77.3286 -43.4784 -43.4566 -43.3190 -43.2969 -43.2129 -43.2075
    -4.1029  -3.8765   3.7474   3.8327   5.6119   5.9665   5.9894   6.2028
     7.6592   7.7568   7.8250   7.9761   8.9662   9.2832   9.6858   9.8270
    10.5505  10.5734

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0374   0.9839   0.1047   0.0192
     0.0000   0.0000

          k = 0.3826 0.3826 0.1142 (  7618 PWs)   bands (ev):

   -77.3337 -77.3287 -43.4784 -43.4566 -43.3190 -43.2969 -43.2129 -43.2075
    -4.0874  -3.8886   3.7765   3.9122   5.3512   5.8343   6.1262   6.1710
     7.6278   7.7995   7.8707   8.0247   8.9575   9.2829   9.6477   9.7074
    10.6356  10.6941

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   0.9843   0.1519   0.0834
     0.0000   0.0000

          k = 0.3826 0.3826 0.2284 (  7615 PWs)   bands (ev):

   -77.3337 -77.3287 -43.4784 -43.4566 -43.3190 -43.2969 -43.2129 -43.2075
    -4.0477  -3.9216   3.8450   4.1133   5.0228   5.4948   6.1060   6.2434
     7.5985   7.8670   7.9532   8.1092   8.9358   9.2826   9.5373   9.5748
    10.7437  10.9122

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9848   0.3646   0.2799
     0.0000   0.0000

          k = 0.3826 0.3826-0.3425 (  7612 PWs)   bands (ev):

   -77.3337 -77.3287 -43.4784 -43.4566 -43.3190 -43.2969 -43.2129 -43.2075
    -4.0147  -3.9512   3.8871   4.2552   4.8831   5.2886   6.0765   6.2674
     7.5904   7.8990   7.9915   8.1475   8.9223   9.2826   9.4718   9.5394
    10.7818  11.0050

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0252   0.9848   0.5355   0.3597
     0.0000   0.0000

          k = 0.3826-0.5102 0.0000 (  7610 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9274  -3.9274   3.6490   3.6490   5.9893   5.9893   6.0834   6.0834
     7.7365   7.7365   7.7811   7.7811   9.1129   9.1129   9.5507   9.5507
    10.5602  10.5602

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0815   1.0815   0.3330   0.3330
     0.0000   0.0000

          k = 0.3826-0.5102 0.1142 (  7620 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9257  -3.9257   3.7126   3.7126   5.7200   5.7200   6.1815   6.1815
     7.7192   7.7192   7.8461   7.8461   9.0948   9.0948   9.4945   9.4945
    10.6520  10.6520

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0782   1.0782   0.4739   0.4739
     0.0000   0.0000

          k = 0.3826-0.5102 0.2284 (  7612 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9223  -3.9223   3.8674   3.8674   5.3563   5.3563   6.1879   6.1879
     7.7119   7.7119   7.9450   7.9450   9.0481   9.0481   9.4136   9.4136
    10.7893  10.7893

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0649   1.0649   0.6957   0.6957
     0.0000   0.0000

          k = 0.3826-0.5102-0.3425 (  7596 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9207  -3.9207   3.9683   3.9683   5.1737   5.1737   6.1736   6.1736
     7.7108   7.7108   7.9909   7.9910   9.0191   9.0191   9.3844   9.3844
    10.8407  10.8407

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0550   1.0550   0.7726   0.7726
     0.0000   0.0000

          k =-0.5102-0.5102 0.0000 (  7672 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4816 -43.4816 -43.2947 -43.2947 -43.2101 -43.2101
    -3.8637  -3.8637   3.5234   3.5234   6.0381   6.0381   6.2471   6.2471
     7.5665   7.5665   7.8472   7.8472   9.1355   9.1355   9.3239   9.3239
    10.5440  10.5440

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0833   1.0833   0.9119   0.9119
     0.0000   0.0000

          k =-0.5102-0.5102 0.1142 (  7632 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4816 -43.4816 -43.2947 -43.2947 -43.2101 -43.2101
    -3.8628  -3.8628   3.6043   3.6043   5.8470   5.8470   6.2183   6.2183
     7.6284   7.6284   7.8367   7.8367   9.0570   9.0570   9.3237   9.3237
    10.6204  10.6204

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0677   1.0677   0.9124   0.9124
     0.0000   0.0000

          k =-0.5102-0.5102 0.2284 (  7600 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4816 -43.4816 -43.2947 -43.2947 -43.2101 -43.2101
    -3.8611  -3.8611   3.8050   3.8050   5.4551   5.4551   6.1618   6.1618
     7.7287   7.7287   7.8177   7.8177   8.9293   8.9293   9.3232   9.3232
    10.7368  10.7368

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0269   1.0269   0.9134   0.9134
     0.0000   0.0000

          k =-0.5102-0.5102-0.3425 (  7584 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4816 -43.4816 -43.2947 -43.2947 -43.2101 -43.2101
    -3.8603  -3.8603   3.9411   3.9411   5.2335   5.2335   6.1341   6.1341
     7.7715   7.7715   7.8091   7.8091   8.8750   8.8750   9.3229   9.3229
    10.7826  10.7826

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0153   1.0153   0.9139   0.9139
     0.0000   0.0000

     the Fermi energy is     9.5227 ev

!    total energy              =    -749.74974250 Ry
     Harris-Foulkes estimate   =    -749.74974250 Ry
     estimated scf accuracy    <          4.3E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -480.11253552 Ry
     hartree contribution      =     258.13870536 Ry
     xc contribution           =    -129.77315508 Ry
     ewald contribution        =    -242.51590643 Ry
     one-center paw contrib.   =    -155.49167851 Ry
     smearing contrib. (-TS)   =       0.00482768 Ry

     convergence has been achieved in  26 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00033099
     atom    4 type  2   force =     0.00000000    0.00000000    0.00033099
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28528423
     atom    4 type  2   force =     0.00000000    0.00000000    0.28528423
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.96444225
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.96444225
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000   -0.00000000  -18.71216319
     atom    4 type  2   force =     0.00000000    0.00000000   18.71216319
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.03267419
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03267419
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   -0.00000000
     atom    4 type  2   force =     0.00000000   -0.00000000    0.00000000

     Total force =     0.000468     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.35
   0.00000185   0.00000000   0.00000000          0.27      0.00      0.00
   0.00000000   0.00000185   0.00000000          0.00      0.27      0.00
   0.00000000   0.00000000   0.00000339          0.00      0.00      0.50

     kinetic stress (kbar)  27132.98     -0.00      0.00
                               -0.00  27132.98      0.00
                                0.00      0.00  27135.88

     local   stress (kbar) -48869.31      0.00      0.00
                                0.00 -48869.31     -0.00
                                0.00     -0.00  81139.98

     nonloc. stress (kbar) -16068.37     -0.00      0.00
                               -0.00 -16068.37      0.00
                                0.00      0.00 -15859.57

     hartree stress (kbar)  45051.77      0.00      0.00
                                0.00  45051.77     -0.00
                                0.00     -0.00 -14895.18

     exc-cor stress (kbar)  12582.54      0.00      0.00
                                0.00  12582.54      0.00
                                0.00      0.00  12579.55

     corecor stress (kbar) -19720.20      0.00     -0.00
                                0.00 -19720.20     -0.00
                               -0.00     -0.00 -19730.72

     ewald   stress (kbar)   -130.27      0.00     -0.00
                                0.00   -130.27      0.00
                               -0.00      0.00 -70396.12

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.14     -0.00      0.00
                               -0.00     21.14     -0.00
                                0.00     -0.00     26.68



     bfgs converged in  10 scf cycles and   9 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -749.7497425008 Ry
Begin final coordinates
     new unit-cell volume =    504.91080 a.u.^3 (    74.82006 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.689801111  -0.000000000   0.000000000
  -0.000000000   3.689801111   0.000000000
   0.000000000   0.000000000   5.495562360

ATOMIC_POSITIONS (angstrom)
Fe       0.000000000   0.000000000   0.000000000
Fe       1.844900555   1.844900555   0.000000000
Se      -0.000000000   1.844900555   1.413282979
Se       1.844900555  -0.000000000   4.082279381
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         698     231     66                50454     9697    1496
     Max         699     232     67                50461     9716    1501
     Sum        4189    1389    401               302737    58227    9001
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.1148  a.u.
     unit-cell volume          =     504.9108 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            2
     number of electrons       =        44.00
     number of Kohn-Sham states=           26
     kinetic-energy cutoff     =      90.0000  Ry
     charge density cutoff     =    1080.0000  Ry
     convergence threshold     =      1.0E-14
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)

     celldm(1)=   7.114819  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.980027  -0.000000   0.000000 )  
               a(2) = (  -0.000000   0.980027   0.000000 )  
               a(3) = (   0.000000   0.000000   1.459645 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.020380  0.000000  0.000000 )  
               b(2) = (  0.000000  1.020380  0.000000 )  
               b(3) = (  0.000000  0.000000  0.685098 )  


     PseudoPot. # 1 for Fe read from file:
     ./pseudo/Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
     MD5 check sum: c895e7e07496c092befa890eab98e685
     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: PSQ
     Using radial grid of 1191 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Se read from file:
     ./pseudo/Se_pbe_v1.uspp.F.UPF
     MD5 check sum: 1b3568f3a8ae88f9a2a0ad0698632c85
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  877 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.300   1.300   1.300
                                                       1.300   1.300

     vdW kernel table read from file rVV10_kernel_table
     MD5 check sum: 9f379b02fe3fbc6bc80f69a5640d9fb3

     atomic species   valence    mass     pseudopotential
        Fe            16.00    55.84700     Fe( 1.00)
        Se             6.00    78.96000     Se( 1.00)

      8 Sym. Ops. (no inversion) found
          (note:  8 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)

                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 3) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 3) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 4) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s( 5) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 5) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  6     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s( 6) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 6) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  7     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s( 7) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 7) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  8     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s( 8) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 8) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


     point group D_2d (-42m)
     there are  5 classes
     the character table:

       E     2S4   C2    2C2'  2s_d 
A_1    1.00  1.00  1.00  1.00  1.00
A_2    1.00  1.00  1.00 -1.00 -1.00
B_1    1.00 -1.00  1.00  1.00 -1.00
B_2    1.00 -1.00  1.00 -1.00  1.00
E      2.00  0.00 -2.00  0.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2S4      7    8
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     C2       2
          180 deg rotation - cart. axis [0,0,1]                  
     2C2'     3    4
          180 deg rotation - cart. axis [1,1,0]                  
     2s_d     5    6
          inv. 180 deg rotation - cart. axis [0,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Fe  tau(   2) = (   0.4900134   0.4900134   0.0000000  )
         3           Se  tau(   3) = (  -0.0000000   0.4900134   0.3753740  )
         4           Se  tau(   4) = (   0.4900134  -0.0000000   1.0842708  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Fe  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Fe  tau(   2) = (  0.5000000  0.5000000  0.0000000  )
         3           Se  tau(   3) = ( -0.0000000  0.5000000  0.2571680  )
         4           Se  tau(   4) = (  0.5000000 -0.0000000  0.7428320  )

     number of k points=    60  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0052083
        k(    2) = (   0.0000000   0.0000000   0.1141830), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.2283661), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.3425491), wk =   0.0052083
        k(    5) = (   0.0000000   0.1275475   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.1275475   0.1141830), wk =   0.0416667
        k(    7) = (   0.0000000   0.1275475   0.2283661), wk =   0.0416667
        k(    8) = (   0.0000000   0.1275475  -0.3425491), wk =   0.0208333
        k(    9) = (   0.0000000   0.2550951   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   0.2550951   0.1141830), wk =   0.0416667
        k(   11) = (   0.0000000   0.2550951   0.2283661), wk =   0.0416667
        k(   12) = (   0.0000000   0.2550951  -0.3425491), wk =   0.0208333
        k(   13) = (   0.0000000   0.3826426   0.0000000), wk =   0.0208333
        k(   14) = (   0.0000000   0.3826426   0.1141830), wk =   0.0416667
        k(   15) = (   0.0000000   0.3826426   0.2283661), wk =   0.0416667
        k(   16) = (   0.0000000   0.3826426  -0.3425491), wk =   0.0208333
        k(   17) = (  -0.0000000  -0.5101901   0.0000000), wk =   0.0104167
        k(   18) = (  -0.0000000  -0.5101901   0.1141830), wk =   0.0208333
        k(   19) = (  -0.0000000  -0.5101901   0.2283661), wk =   0.0208333
        k(   20) = (  -0.0000000  -0.5101901  -0.3425491), wk =   0.0104167
        k(   21) = (   0.1275475   0.1275475   0.0000000), wk =   0.0208333
        k(   22) = (   0.1275475   0.1275475   0.1141830), wk =   0.0416667
        k(   23) = (   0.1275475   0.1275475   0.2283661), wk =   0.0416667
        k(   24) = (   0.1275475   0.1275475  -0.3425491), wk =   0.0208333
        k(   25) = (   0.1275475   0.2550951   0.0000000), wk =   0.0416667
        k(   26) = (   0.1275475   0.2550951   0.1141830), wk =   0.0833333
        k(   27) = (   0.1275475   0.2550951   0.2283661), wk =   0.0833333
        k(   28) = (   0.1275475   0.2550951  -0.3425491), wk =   0.0416667
        k(   29) = (   0.1275475   0.3826426   0.0000000), wk =   0.0416667
        k(   30) = (   0.1275475   0.3826426   0.1141830), wk =   0.0833333
        k(   31) = (   0.1275475   0.3826426   0.2283661), wk =   0.0833333
        k(   32) = (   0.1275475   0.3826426  -0.3425491), wk =   0.0416667
        k(   33) = (   0.1275475  -0.5101901   0.0000000), wk =   0.0208333
        k(   34) = (   0.1275475  -0.5101901   0.1141830), wk =   0.0416667
        k(   35) = (   0.1275475  -0.5101901   0.2283661), wk =   0.0416667
        k(   36) = (   0.1275475  -0.5101901  -0.3425491), wk =   0.0208333
        k(   37) = (   0.2550951   0.2550951   0.0000000), wk =   0.0208333
        k(   38) = (   0.2550951   0.2550951   0.1141830), wk =   0.0416667
        k(   39) = (   0.2550951   0.2550951   0.2283661), wk =   0.0416667
        k(   40) = (   0.2550951   0.2550951  -0.3425491), wk =   0.0208333
        k(   41) = (   0.2550951   0.3826426   0.0000000), wk =   0.0416667
        k(   42) = (   0.2550951   0.3826426   0.1141830), wk =   0.0833333
        k(   43) = (   0.2550951   0.3826426   0.2283661), wk =   0.0833333
        k(   44) = (   0.2550951   0.3826426  -0.3425491), wk =   0.0416667
        k(   45) = (   0.2550951  -0.5101901   0.0000000), wk =   0.0208333
        k(   46) = (   0.2550951  -0.5101901   0.1141830), wk =   0.0416667
        k(   47) = (   0.2550951  -0.5101901   0.2283661), wk =   0.0416667
        k(   48) = (   0.2550951  -0.5101901  -0.3425491), wk =   0.0208333
        k(   49) = (   0.3826426   0.3826426   0.0000000), wk =   0.0208333
        k(   50) = (   0.3826426   0.3826426   0.1141830), wk =   0.0416667
        k(   51) = (   0.3826426   0.3826426   0.2283661), wk =   0.0416667
        k(   52) = (   0.3826426   0.3826426  -0.3425491), wk =   0.0208333
        k(   53) = (   0.3826426  -0.5101901   0.0000000), wk =   0.0208333
        k(   54) = (   0.3826426  -0.5101901   0.1141830), wk =   0.0416667
        k(   55) = (   0.3826426  -0.5101901   0.2283661), wk =   0.0416667
        k(   56) = (   0.3826426  -0.5101901  -0.3425491), wk =   0.0208333
        k(   57) = (  -0.5101901  -0.5101901   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5101901  -0.5101901   0.1141830), wk =   0.0104167
        k(   59) = (  -0.5101901  -0.5101901   0.2283661), wk =   0.0104167
        k(   60) = (  -0.5101901  -0.5101901  -0.3425491), wk =   0.0052083

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0052083
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0052083
        k(    5) = (  -0.0000000   0.1250000   0.0000000), wk =   0.0208333
        k(    6) = (  -0.0000000   0.1250000   0.1666667), wk =   0.0416667
        k(    7) = (  -0.0000000   0.1250000   0.3333333), wk =   0.0416667
        k(    8) = (  -0.0000000   0.1250000  -0.5000000), wk =   0.0208333
        k(    9) = (  -0.0000000   0.2500000   0.0000000), wk =   0.0208333
        k(   10) = (  -0.0000000   0.2500000   0.1666667), wk =   0.0416667
        k(   11) = (  -0.0000000   0.2500000   0.3333333), wk =   0.0416667
        k(   12) = (  -0.0000000   0.2500000  -0.5000000), wk =   0.0208333
        k(   13) = (  -0.0000000   0.3750000   0.0000000), wk =   0.0208333
        k(   14) = (  -0.0000000   0.3750000   0.1666667), wk =   0.0416667
        k(   15) = (  -0.0000000   0.3750000   0.3333333), wk =   0.0416667
        k(   16) = (  -0.0000000   0.3750000  -0.5000000), wk =   0.0208333
        k(   17) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0104167
        k(   18) = (   0.0000000  -0.5000000   0.1666667), wk =   0.0208333
        k(   19) = (   0.0000000  -0.5000000   0.3333333), wk =   0.0208333
        k(   20) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0104167
        k(   21) = (   0.1250000   0.1250000   0.0000000), wk =   0.0208333
        k(   22) = (   0.1250000   0.1250000   0.1666667), wk =   0.0416667
        k(   23) = (   0.1250000   0.1250000   0.3333333), wk =   0.0416667
        k(   24) = (   0.1250000   0.1250000  -0.5000000), wk =   0.0208333
        k(   25) = (   0.1250000   0.2500000   0.0000000), wk =   0.0416667
        k(   26) = (   0.1250000   0.2500000   0.1666667), wk =   0.0833333
        k(   27) = (   0.1250000   0.2500000   0.3333333), wk =   0.0833333
        k(   28) = (   0.1250000   0.2500000  -0.5000000), wk =   0.0416667
        k(   29) = (   0.1250000   0.3750000   0.0000000), wk =   0.0416667
        k(   30) = (   0.1250000   0.3750000   0.1666667), wk =   0.0833333
        k(   31) = (   0.1250000   0.3750000   0.3333333), wk =   0.0833333
        k(   32) = (   0.1250000   0.3750000  -0.5000000), wk =   0.0416667
        k(   33) = (   0.1250000  -0.5000000   0.0000000), wk =   0.0208333
        k(   34) = (   0.1250000  -0.5000000   0.1666667), wk =   0.0416667
        k(   35) = (   0.1250000  -0.5000000   0.3333333), wk =   0.0416667
        k(   36) = (   0.1250000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   37) = (   0.2500000   0.2500000   0.0000000), wk =   0.0208333
        k(   38) = (   0.2500000   0.2500000   0.1666667), wk =   0.0416667
        k(   39) = (   0.2500000   0.2500000   0.3333333), wk =   0.0416667
        k(   40) = (   0.2500000   0.2500000  -0.5000000), wk =   0.0208333
        k(   41) = (   0.2500000   0.3750000   0.0000000), wk =   0.0416667
        k(   42) = (   0.2500000   0.3750000   0.1666667), wk =   0.0833333
        k(   43) = (   0.2500000   0.3750000   0.3333333), wk =   0.0833333
        k(   44) = (   0.2500000   0.3750000  -0.5000000), wk =   0.0416667
        k(   45) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0208333
        k(   46) = (   0.2500000  -0.5000000   0.1666667), wk =   0.0416667
        k(   47) = (   0.2500000  -0.5000000   0.3333333), wk =   0.0416667
        k(   48) = (   0.2500000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   49) = (   0.3750000   0.3750000   0.0000000), wk =   0.0208333
        k(   50) = (   0.3750000   0.3750000   0.1666667), wk =   0.0416667
        k(   51) = (   0.3750000   0.3750000   0.3333333), wk =   0.0416667
        k(   52) = (   0.3750000   0.3750000  -0.5000000), wk =   0.0208333
        k(   53) = (   0.3750000  -0.5000000   0.0000000), wk =   0.0208333
        k(   54) = (   0.3750000  -0.5000000   0.1666667), wk =   0.0416667
        k(   55) = (   0.3750000  -0.5000000   0.3333333), wk =   0.0416667
        k(   56) = (   0.3750000  -0.5000000  -0.5000000), wk =   0.0208333
        k(   57) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5000000  -0.5000000   0.1666667), wk =   0.0104167
        k(   59) = (  -0.5000000  -0.5000000   0.3333333), wk =   0.0104167
        k(   60) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0052083

     Dense  grid:   302737 G-vectors     FFT dimensions: (  75,  75, 120)

     Smooth grid:    58227 G-vectors     FFT dimensions: (  45,  45,  64)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.48 Mb     (    1222,   26)
        NL pseudopotentials             1.34 Mb     (    1222,   72)
        Each V/rho on FFT grid          1.72 Mb     (  112500)
        Each G-vector array             0.38 Mb     (   50456)
        G-vector shells                 0.10 Mb     (   12902)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.94 Mb     (    1222,  104)
        Each subspace H/S matrix        0.17 Mb     (     104,  104)
        Each <psi_i|beta_j> matrix      0.03 Mb     (      72,   26)
        Arrays for rho mixing          13.73 Mb     (  112500,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms

     starting charge   43.99898, renormalised to   44.00000
     Starting wfc are   34 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 
       node   36, deallocated PAW data for type:  1
       node   37, deallocated PAW data for type:  1
       node   38, deallocated PAW data for type:  1
       node   39, deallocated PAW data for type:  1
       node   40, deallocated PAW data for type:  1
       node   41, deallocated PAW data for type:  1
       node   42, deallocated PAW data for type:  1
       node   43, deallocated PAW data for type:  1
       node   44, deallocated PAW data for type:  1
       node   45, deallocated PAW data for type:  1
       node   46, deallocated PAW data for type:  1
       node   47, deallocated PAW data for type:  1
       node   48, deallocated PAW data for type:  1
       node   49, deallocated PAW data for type:  1
       node   50, deallocated PAW data for type:  1
       node   51, deallocated PAW data for type:  1
       node   52, deallocated PAW data for type:  1
       node   53, deallocated PAW data for type:  1
       node   54, deallocated PAW data for type:  1
       node   55, deallocated PAW data for type:  1
       node   56, deallocated PAW data for type:  1
       node   57, deallocated PAW data for type:  1
       node   58, deallocated PAW data for type:  1
       node   59, deallocated PAW data for type:  1
       node   60, deallocated PAW data for type:  1
       node   61, deallocated PAW data for type:  1
       node   62, deallocated PAW data for type:  1
       node   63, deallocated PAW data for type:  1
       node   64, deallocated PAW data for type:  1
       node   65, deallocated PAW data for type:  1
       node   66, deallocated PAW data for type:  1
       node   67, deallocated PAW data for type:  1
       node   68, deallocated PAW data for type:  1
       node   69, deallocated PAW data for type:  1
       node   70, deallocated PAW data for type:  1
       node   71, deallocated PAW data for type:  1

     Writing output data file aiida.save

     total cpu time spent up to now is     1379.2 secs

     per-process dynamical memory:    67.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.1

     total cpu time spent up to now is     1383.2 secs

     total energy              =    -748.41720186 Ry
     Harris-Foulkes estimate   =    -749.95245061 Ry
     estimated scf accuracy    <       1.79464713 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.08E-03,  avg # of iterations =  4.1

     total cpu time spent up to now is     1386.1 secs

     total energy              =    -745.11996686 Ry
     Harris-Foulkes estimate   =    -754.76884794 Ry
     estimated scf accuracy    <      47.47934943 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.08E-03,  avg # of iterations =  4.5

     total cpu time spent up to now is     1389.1 secs

     total energy              =    -749.72985321 Ry
     Harris-Foulkes estimate   =    -749.74174886 Ry
     estimated scf accuracy    <       0.03295851 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.49E-05,  avg # of iterations =  4.1

     total cpu time spent up to now is     1392.0 secs

     total energy              =    -749.74895626 Ry
     Harris-Foulkes estimate   =    -749.75144667 Ry
     estimated scf accuracy    <       0.00973759 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is     1394.7 secs

     total energy              =    -749.74832855 Ry
     Harris-Foulkes estimate   =    -749.75146765 Ry
     estimated scf accuracy    <       0.01618686 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is     1397.5 secs

     total energy              =    -749.74579001 Ry
     Harris-Foulkes estimate   =    -749.75405537 Ry
     estimated scf accuracy    <       0.11350020 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is     1400.1 secs

     total energy              =    -749.74952531 Ry
     Harris-Foulkes estimate   =    -749.74963558 Ry
     estimated scf accuracy    <       0.00036054 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.19E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is     1402.8 secs

     total energy              =    -749.74957761 Ry
     Harris-Foulkes estimate   =    -749.74958953 Ry
     estimated scf accuracy    <       0.00002245 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     1405.7 secs

     total energy              =    -749.74958965 Ry
     Harris-Foulkes estimate   =    -749.74959041 Ry
     estimated scf accuracy    <       0.00000222 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.04E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is     1408.4 secs

     total energy              =    -749.74958993 Ry
     Harris-Foulkes estimate   =    -749.74959007 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is     1411.1 secs

     total energy              =    -749.74959003 Ry
     Harris-Foulkes estimate   =    -749.74959003 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  4.1

     total cpu time spent up to now is     1414.0 secs

     total energy              =    -749.74959004 Ry
     Harris-Foulkes estimate   =    -749.74959004 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-12,  avg # of iterations =  2.1

     total cpu time spent up to now is     1416.7 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959004 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-12,  avg # of iterations =  3.6

     total cpu time spent up to now is     1419.4 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     1422.1 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          6.1E-12 Ry

     iteration # 16     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1424.6 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959004 Ry
     estimated scf accuracy    <          2.8E-12 Ry

     iteration # 17     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1427.1 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          2.4E-13 Ry

     iteration # 18     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1429.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7299 PWs)   bands (ev):

   -77.3484 -77.3141 -43.4598 -43.4598 -43.3095 -43.3095 -43.2297 -43.1923
    -5.2736  -3.9832   3.4479   5.2981   5.5699   5.5699   6.3107   6.3107
     6.8595   8.7870   8.8362   9.6720   9.7278   9.7278  10.2933  10.4692
    12.0390  12.0390

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0050   1.0096   0.1203   0.0666   0.0666   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.1142 (  7279 PWs)   bands (ev):

   -77.3484 -77.3141 -43.4597 -43.4597 -43.3095 -43.3095 -43.2297 -43.1922
    -5.2098  -4.0761   3.5698   5.1915   5.5060   5.5060   6.4007   6.4007
     6.8598   8.8346   8.8555   9.6717   9.7560   9.7560  10.0567  10.4692
    11.8775  11.8775

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0095   1.0122   0.1206   0.0480   0.0480   0.0004   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000 0.2284 (  7300 PWs)   bands (ev):

   -77.3484 -77.3141 -43.4598 -43.4598 -43.3095 -43.3095 -43.2297 -43.1922
    -5.0395  -4.3029   3.8839   4.9012   5.4062   5.4062   6.5540   6.5540
     6.8604   8.8950   8.9220   9.6711   9.7679   9.8260   9.8260  10.4692
    11.5631  11.5631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0190   1.0251   0.1213   0.0415   0.0194   0.0194   0.0000
     0.0000   0.0000

          k = 0.0000 0.0000-0.3425 (  7320 PWs)   bands (ev):

   -77.3484 -77.3141 -43.4598 -43.4598 -43.3095 -43.3095 -43.2298 -43.1922
    -4.8968  -4.4732   4.1541   4.6398   5.3646   5.3646   6.6230   6.6230
     6.8607   8.9153   8.9562   9.6708   9.6813   9.8709   9.8709  10.4692
    11.4046  11.4046

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0235   1.0343   0.1217   0.1096   0.0102   0.0102   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.0000 (  7283 PWs)   bands (ev):

   -77.3471 -77.3154 -43.4546 -43.4541 -43.3158 -43.3152 -43.2282 -43.1936
    -5.1826  -3.9737   3.5945   5.3604   5.3610   5.5955   5.9604   6.2908
     6.9608   8.7843   8.8106   9.2366   9.5623   9.6208  10.4735  10.6530
    11.3835  11.9818

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0048   1.0069   1.0412   0.3068   0.1931   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.1142 (  7281 PWs)   bands (ev):

   -77.3471 -77.3154 -43.4546 -43.4540 -43.3158 -43.3152 -43.2282 -43.1936
    -5.1215  -4.0591   3.6893   5.1297   5.4147   5.5372   6.0838   6.3704
     6.9602   8.8104   8.8342   9.2485   9.5618   9.6389  10.4062  10.4901
    11.4997  11.8450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0069   1.0094   1.0290   0.3079   0.1645   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275 0.2284 (  7296 PWs)   bands (ev):

   -77.3471 -77.3154 -43.4546 -43.4541 -43.3158 -43.3152 -43.2282 -43.1936
    -4.9587  -4.2693   3.9414   4.7899   5.3870   5.4451   6.2776   6.5065
     6.9582   8.8477   8.8748   9.3129   9.5603   9.6799  10.1716  10.5386
    11.3466  11.5641

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0111   1.0153   0.9334   0.3112   0.1112   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.1275-0.3425 (  7292 PWs)   bands (ev):

   -77.3471 -77.3154 -43.4546 -43.4541 -43.3158 -43.3152 -43.2282 -43.1936
    -4.8221  -4.4292   4.1796   4.5237   5.3685   5.4065   6.3613   6.5680
     6.9565   8.8680   8.8800   9.3712   9.5591   9.7030  10.1119  10.5768
    11.1969  11.4122

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0141   1.0162   0.8057   0.3139   0.0875   0.0001   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.0000 (  7279 PWs)   bands (ev):

   -77.3434 -77.3191 -43.4398 -43.4378 -43.3335 -43.3316 -43.2240 -43.1975
    -4.9320  -3.9731   4.0138   4.8726   5.1082   5.5955   5.6729   6.2245
     7.2509   8.5049   8.7563   9.0514   9.2583   9.2905  10.5605  10.6049
    10.7807  11.8039

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0032   1.0660   1.0178   0.9723   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.1142 (  7293 PWs)   bands (ev):

   -77.3434 -77.3191 -43.4398 -43.4378 -43.3335 -43.3316 -43.2240 -43.1975
    -4.8801  -4.0364   3.9758   4.7018   5.2538   5.6289   5.6948   6.2792
     7.2477   8.5056   8.7605   9.0704   9.2576   9.2951  10.3931  10.6030
    11.0872  11.7248

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0034   1.0718   1.0186   0.9648   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551 0.2284 (  7291 PWs)   bands (ev):

   -77.3434 -77.3191 -43.4398 -43.4378 -43.3335 -43.3316 -43.2240 -43.1975
    -4.7425  -4.1965   3.9775   4.3930   5.4681   5.5577   5.8607   6.3724
     7.2404   8.5341   8.7311   9.1118   9.2560   9.3047  10.3919  10.7149
    11.1529  11.5387

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0022   1.0813   1.0206   0.9482   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.2551-0.3425 (  7314 PWs)   bands (ev):

   -77.3434 -77.3191 -43.4398 -43.4378 -43.3335 -43.3316 -43.2240 -43.1975
    -4.6270  -4.3233   4.1202   4.1236   5.5274   5.5506   5.9419   6.4141
     7.2362   8.5774   8.6834   9.1319   9.2550   9.3097  10.5300  10.7970
    10.9852  11.4190

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0010   1.0832   1.0218   0.9392   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.0000 (  7279 PWs)   bands (ev):

   -77.3378 -77.3246 -43.4168 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.5906  -4.0508   4.3938   4.4607   4.6329   5.6116   5.7981   6.1066
     7.6925   8.3135   8.6718   8.7932   8.8806   8.8911  10.3730  10.4428
    10.7932  11.5069

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   1.0055   1.0163   1.0183   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.1142 (  7291 PWs)   bands (ev):

   -77.3378 -77.3246 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.5566  -4.0809   4.0529   4.2411   5.1100   5.7272   5.7733   6.1319
     7.6877   8.3188   8.6488   8.7920   8.8715   8.8932  10.3520  10.7201
    10.8426  11.4900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0006   1.0054   1.0147   1.0187   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826 0.2284 (  7292 PWs)   bands (ev):

   -77.3378 -77.3246 -43.4169 -43.4135 -43.3594 -43.3560 -43.2178 -43.2034
    -4.4685  -4.1613   3.7730   3.9538   5.5907   5.7320   5.8801   6.1742
     7.6779   8.3461   8.5759   8.7898   8.8638   8.8922  10.5891  10.9631
    11.0289  11.4337

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0052   1.0135   1.0185   0.0000   0.0000
     0.0000   0.0000

          k = 0.0000 0.3826-0.3425 (  7276 PWs)   bands (ev):

   -77.3378 -77.3246 -43.4169 -43.4135 -43.3594 -43.3560 -43.2177 -43.2034
    -4.3961  -4.2299   3.7026   3.8076   5.7141   5.8391   5.8821   6.1927
     7.6729   8.3820   8.5130   8.7887   8.8636   8.8901  10.9154  10.9730
    11.0458  11.3825

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0052   1.0134   1.0181   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.0000 (  7310 PWs)   bands (ev):

   -77.3312 -77.3312 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2641  -4.2641   4.2052   4.2052   5.2633   5.2633   5.9533   5.9533
     8.2305   8.2306   8.4297   8.4297   8.7577   8.7577  10.3173  10.3173
    11.1386  11.1386

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0033   1.0033   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.1142 (  7270 PWs)   bands (ev):

   -77.3312 -77.3312 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2586  -4.2586   3.9897   3.9897   5.4978   5.4978   5.9515   5.9515
     8.2267   8.2267   8.4307   8.4307   8.7366   8.7366  10.4638  10.4638
    11.1679  11.1679

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0024   1.0024   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102 0.2284 (  7272 PWs)   bands (ev):

   -77.3312 -77.3312 -43.3887 -43.3887 -43.3848 -43.3848 -43.2105 -43.2105
    -4.2474  -4.2474   3.6917   3.6917   5.8326   5.8326   5.9478   5.9478
     8.2190   8.2190   8.4330   8.4330   8.6939   8.6939  10.8117  10.8117
    11.2279  11.2279

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0012   1.0012   0.0000   0.0000
     0.0000   0.0000

          k =-0.0000-0.5102-0.3425 (  7260 PWs)   bands (ev):

   -77.3312 -77.3312 -43.3887 -43.3887 -43.3847 -43.3847 -43.2105 -43.2105
    -4.2418  -4.2418   3.5734   3.5734   5.9460   5.9460   5.9687   5.9687
     8.2152   8.2152   8.4344   8.4344   8.6720   8.6720  11.0289  11.0289
    11.2586  11.2586

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0008   1.0008   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.0000 (  7293 PWs)   bands (ev):

   -77.3459 -77.3166 -43.4630 -43.4357 -43.3349 -43.3073 -43.2269 -43.1948
    -5.0937  -3.9613   3.7389   5.1567   5.4385   5.6510   5.7392   6.1891
     7.0402   8.7701   8.8323   8.8439   9.4746   9.4945  10.4881  10.8161
    11.2683  11.5534

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0040   1.0092   1.0106   0.5276   0.4738   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.1142 (  7292 PWs)   bands (ev):

   -77.3459 -77.3166 -43.4630 -43.4357 -43.3349 -43.3073 -43.2269 -43.1948
    -5.0353  -4.0398   3.8111   5.0008   5.4532   5.5247   5.8904   6.2841
     7.0384   8.7891   8.8568   8.8855   9.4729   9.4998  10.5021  10.5252
    11.3744  11.5524

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0052   1.0124   1.0172   0.5323   0.4597   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275 0.2284 (  7283 PWs)   bands (ev):

   -77.3459 -77.3166 -43.4630 -43.4357 -43.3349 -43.3073 -43.2269 -43.1948
    -4.8800  -4.2349   4.0117   4.6947   5.4182   5.4425   6.0488   6.4445
     7.0336   8.8061   8.8851   9.0336   9.4701   9.5109  10.2962  10.5511
    11.0225  11.6483

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0065   1.0171   1.0600   0.5401   0.4308   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.1275-0.3425 (  7278 PWs)   bands (ev):

   -77.3459 -77.3166 -43.4629 -43.4357 -43.3349 -43.3073 -43.2268 -43.1948
    -4.7493  -4.3851   4.2276   4.4392   5.3809   5.4309   6.1130   6.5142
     7.0304   8.8130   8.9009   9.1177   9.4687   9.5171  10.2512  10.6209
    10.8102  11.5869

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0072   1.0203   1.0821   0.5438   0.4149   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.0000 (  7287 PWs)   bands (ev):

   -77.3424 -77.3200 -43.4602 -43.4098 -43.3623 -43.3114 -43.2229 -43.1984
    -4.8500  -3.9516   4.1503   4.7209   5.0424   5.6395   5.7325   6.1203
     7.2880   8.3349   8.7084   8.8298   9.2247   9.2497  10.4551  10.7441
    10.7666  11.3319

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0015   1.0089   1.0516   1.0277   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.1142 (  7280 PWs)   bands (ev):

   -77.3424 -77.3200 -43.4602 -43.4098 -43.3623 -43.3114 -43.2229 -43.1984
    -4.8005  -4.0102   4.1025   4.6070   5.1654   5.6096   5.7437   6.2016
     7.2819   8.3683   8.7161   8.8541   9.2233   9.2518  10.4067  10.5226
    11.0499  11.3336

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0017   1.0120   1.0527   1.0254   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551 0.2284 (  7278 PWs)   bands (ev):

   -77.3424 -77.3200 -43.4602 -43.4098 -43.3623 -43.3114 -43.2229 -43.1984
    -4.6698  -4.1594   4.0707   4.3839   5.3748   5.5636   5.7360   6.3413
     7.2687   8.4670   8.6971   8.9057   9.2208   9.2546  10.3806  10.5115
    10.8889  11.5587

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0013   1.0213   1.0546   1.0222   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.2551-0.3425 (  7286 PWs)   bands (ev):

   -77.3424 -77.3200 -43.4602 -43.4098 -43.3623 -43.3114 -43.2229 -43.1984
    -4.5597  -4.2786   4.1203   4.2260   5.4548   5.6099   5.6731   6.4028
     7.2619   8.5666   8.6355   8.9309   9.2198   9.2554  10.4745  10.4799
    10.7727  11.6184

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0004   1.0273   1.0554   1.0213   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.0000 (  7278 PWs)   bands (ev):

   -77.3372 -77.3251 -43.4462 -43.3932 -43.3802 -43.3269 -43.2171 -43.2039
    -4.5203  -4.0145   4.2914   4.4011   4.7601   5.7109   5.8333   6.0428
     7.6680   8.0826   8.5902   8.6364   8.9093   9.0244  10.2111  10.4059
    10.7577  11.1158

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0004   1.0221   1.0568   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.1142 (  7287 PWs)   bands (ev):

   -77.3372 -77.3251 -43.4462 -43.3932 -43.3802 -43.3269 -43.2171 -43.2039
    -4.4882  -4.0427   4.0951   4.2222   5.0625   5.6858   5.8813   6.0926
     7.6572   8.1142   8.5800   8.6403   8.9081   9.0212  10.2459  10.3955
    10.9427  11.1354

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0002   1.0005   1.0218   1.0557   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826 0.2284 (  7290 PWs)   bands (ev):

   -77.3372 -77.3251 -43.4462 -43.3932 -43.3802 -43.3269 -43.2172 -43.2039
    -4.4051  -4.1183   3.8430   4.0183   5.4155   5.6414   5.9157   6.1987
     7.6382   8.1955   8.5313   8.6487   8.9061   9.0201  10.3431  10.4410
    11.0710  11.3614

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0006   1.0214   1.0553   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275 0.3826-0.3425 (  7288 PWs)   bands (ev):

   -77.3372 -77.3251 -43.4462 -43.3932 -43.3802 -43.3269 -43.2171 -43.2039
    -4.3367  -4.1831   3.7579   3.9224   5.5946   5.6085   5.8879   6.2548
     7.6299   8.2572   8.4807   8.6539   8.9051   9.0224  10.3796  10.5053
    11.0722  11.5321

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0006   1.0212   1.0561   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.0000 (  7270 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4227 -43.4227 -43.3511 -43.3511 -43.2104 -43.2104
    -4.2100  -4.2100   4.1348   4.1348   5.3787   5.3787   5.9455   5.9455
     7.9930   7.9930   8.5008   8.5009   8.7912   8.7912  10.2078  10.2078
    10.8966  10.8966

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0053   1.0053   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.1142 (  7282 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4227 -43.4227 -43.3511 -43.3511 -43.2104 -43.2104
    -4.2050  -4.2050   3.9899   3.9899   5.4897   5.4897   5.9778   5.9778
     7.9963   7.9963   8.4922   8.4922   8.7943   8.7943  10.2575  10.2575
    10.9973  10.9973

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0056   1.0056   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102 0.2284 (  7286 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4227 -43.4227 -43.3511 -43.3511 -43.2104 -43.2104
    -4.1950  -4.1950   3.7604   3.7604   5.6324   5.6324   6.0576   6.0576
     8.0074   8.0074   8.4710   8.4710   8.7993   8.7993  10.3625  10.3625
    11.2228  11.2228

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0060   1.0060   0.0000   0.0000
     0.0000   0.0000

          k = 0.1275-0.5102-0.3425 (  7300 PWs)   bands (ev):

   -77.3312 -77.3312 -43.4228 -43.4228 -43.3511 -43.3511 -43.2105 -43.2105
    -4.1900  -4.1900   3.6635   3.6635   5.6785   5.6785   6.1029   6.1029
     8.0154   8.0154   8.4583   8.4583   8.8011   8.8011  10.4177  10.4177
    11.3498  11.3498

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0061   1.0061   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.0000 (  7285 PWs)   bands (ev):

   -77.3397 -77.3226 -43.4707 -43.3959 -43.3775 -43.3021 -43.2199 -43.2011
    -4.6272  -3.9143   4.3556   4.5590   4.6738   5.8028   5.8355   6.0171
     7.4308   7.9792   8.4668   8.5513   9.1102   9.2244  10.4947  10.5437
    10.6483  10.7438

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0811   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.1142 (  7293 PWs)   bands (ev):

   -77.3398 -77.3226 -43.4707 -43.3959 -43.3775 -43.3021 -43.2199 -43.2011
    -4.5859  -3.9590   4.2675   4.5205   4.7414   5.7576   5.7973   6.1291
     7.4127   8.0485   8.4853   8.5663   9.1099   9.2244  10.3589  10.3914
    10.7088  10.9888

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0810   1.0518   0.0000   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551 0.2284 (  7281 PWs)   bands (ev):

   -77.3397 -77.3226 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2011
    -4.4773  -4.0745   4.1030   4.4768   4.9244   5.5537   5.7764   6.3019
     7.3813   8.2250   8.5260   8.5582   9.1091   9.2249  10.0998  10.3726
    10.7410  11.3577

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0809   1.0514   0.0002   0.0000
     0.0000   0.0000

          k = 0.2551 0.2551-0.3425 (  7288 PWs)   bands (ev):

   -77.3397 -77.3226 -43.4707 -43.3959 -43.3776 -43.3021 -43.2199 -43.2011
    -4.3857  -4.1696   4.0306   4.4595   5.0955   5.3718   5.7655   6.3668
     7.3679   8.3723   8.4923   8.5488   9.1085   9.2254   9.9855  10.4053
    10.7496  11.5466

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0001   1.0808   1.0510   0.0015   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.0000 (  7284 PWs)   bands (ev):

   -77.3358 -77.3265 -43.4684 -43.4280 -43.3466 -43.3057 -43.2154 -43.2053
    -4.3338  -3.9322   4.0275   4.1701   5.1164   5.9164   5.9494   5.9793
     7.6677   7.7735   8.1959   8.3196   8.9577   9.1984  10.0284  10.1980
    10.6201  10.6764

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0689   0.0007   0.0000
     0.0000   0.0000

          k = 0.2551 0.3826 0.1142 (  7283 PWs)   bands (ev):

   -77.3358 -77.3265 -43.4684 -43.4280 -43.3466 -43.3057 -43.2154 -43.2053
    -4.3078  -3.9547   3.9891   4.1859   5.0401   5.7571   6.0097   6.0930
     7.6245   7.8477   8.2265   8.3382   8.9577   9.1910  10.0101  10.0709
    10.7377  10.8191

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0348   1.0724   0.0010   0.0003
     0.0000   0.0000

          k = 0.2551 0.3826 0.2284 (  7281 PWs)   bands (ev):

   -77.3358 -77.3265 -43.4684 -43.4280 -43.3466 -43.3057 -43.2154 -43.2053
    -4.2405  -4.0148   3.9033   4.2082   5.0117   5.5268   6.0007   6.2448
     7.5827   7.9709   8.2923   8.3565   8.9574   9.1792   9.8479  10.0563
    10.8433  11.1405

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   1.0769   0.0143   0.0004
     0.0000   0.0000

          k = 0.2551 0.3826-0.3425 (  7264 PWs)   bands (ev):

   -77.3358 -77.3265 -43.4684 -43.4280 -43.3466 -43.3056 -43.2154 -43.2053
    -4.1846  -4.0672   3.8574   4.2145   5.0673   5.3833   5.9828   6.2964
     7.5696   8.0369   8.3360   8.3439   8.9571   9.1752   9.7696  10.0710
    10.8755  11.3091

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0346   1.0782   0.0406   0.0003
     0.0000   0.0000

          k = 0.2551-0.5102 0.0000 (  7264 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4535 -43.4535 -43.3213 -43.3213 -43.2103 -43.2103
    -4.0734  -4.0734   3.9197   3.9197   5.6850   5.6850   5.9632   5.9632
     7.7839   7.7839   8.1511   8.1511   9.0025   9.0025   9.9125   9.9125
    10.6541  10.6541

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0493   1.0493   0.0053   0.0053
     0.0000   0.0000

          k = 0.2551-0.5102 0.1142 (  7276 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4535 -43.4535 -43.3213 -43.3213 -43.2103 -43.2103
    -4.0700  -4.0700   3.9089   3.9089   5.5357   5.5357   6.0738   6.0738
     7.7822   7.7822   8.1843   8.1843   9.0000   9.0000   9.8685   9.8685
    10.7849  10.7849

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0484   1.0484   0.0106   0.0106
     0.0000   0.0000

          k = 0.2551-0.5102 0.2284 (  7272 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4535 -43.4535 -43.3213 -43.3213 -43.2103 -43.2103
    -4.0631  -4.0631   3.8828   3.8828   5.3733   5.3733   6.1595   6.1596
     7.7870   7.7870   8.2464   8.2464   8.9957   8.9957   9.8068   9.8068
    10.9952  10.9952

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0469   1.0469   0.0252   0.0252
     0.0000   0.0000

          k = 0.2551-0.5102-0.3425 (  7248 PWs)   bands (ev):

   -77.3311 -77.3311 -43.4535 -43.4535 -43.3213 -43.3213 -43.2103 -43.2103
    -4.0596  -4.0596   3.8675   3.8675   5.3181   5.3181   6.1775   6.1775
     7.7922   7.7922   8.2762   8.2762   8.9940   8.9940   9.7829   9.7829
    11.0774  11.0774

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0464   1.0464   0.0344   0.0344
     0.0000   0.0000

          k = 0.3826 0.3826 0.0000 (  7293 PWs)   bands (ev):

   -77.3336 -77.3286 -43.4784 -43.4565 -43.3190 -43.2968 -43.2130 -43.2075
    -4.1029  -3.8765   3.7474   3.8327   5.6119   5.9665   5.9894   6.2028
     7.6592   7.7568   7.8250   7.9761   8.9661   9.2832   9.6858   9.8270
    10.5505  10.5734

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0374   0.9839   0.1047   0.0192
     0.0000   0.0000

          k = 0.3826 0.3826 0.1142 (  7277 PWs)   bands (ev):

   -77.3336 -77.3286 -43.4784 -43.4565 -43.3190 -43.2968 -43.2129 -43.2075
    -4.0874  -3.8886   3.7765   3.9123   5.3513   5.8343   6.1262   6.1710
     7.6278   7.7996   7.8707   8.0247   8.9575   9.2829   9.6477   9.7074
    10.6356  10.6941

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0347   0.9842   0.1518   0.0834
     0.0000   0.0000

          k = 0.3826 0.3826 0.2284 (  7243 PWs)   bands (ev):

   -77.3336 -77.3286 -43.4784 -43.4566 -43.3190 -43.2968 -43.2129 -43.2074
    -4.0476  -3.9216   3.8451   4.1134   5.0228   5.4948   6.1060   6.2435
     7.5985   7.8670   7.9532   8.1092   8.9358   9.2826   9.5373   9.5748
    10.7437  10.9122

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0286   0.9848   0.3646   0.2798
     0.0000   0.0000

          k = 0.3826 0.3826-0.3425 (  7250 PWs)   bands (ev):

   -77.3336 -77.3286 -43.4784 -43.4565 -43.3190 -43.2968 -43.2129 -43.2074
    -4.0146  -3.9512   3.8871   4.2553   4.8831   5.2886   6.0765   6.2675
     7.5904   7.8990   7.9915   8.1475   8.9223   9.2826   9.4718   9.5394
    10.7818  11.0050

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0251   0.9848   0.5355   0.3596
     0.0000   0.0000

          k = 0.3826-0.5102 0.0000 (  7258 PWs)   bands (ev):

   -77.3311 -77.3310 -43.4742 -43.4742 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9274  -3.9274   3.6491   3.6491   5.9893   5.9893   6.0835   6.0835
     7.7365   7.7365   7.7811   7.7811   9.1129   9.1129   9.5507   9.5507
    10.5602  10.5602

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0815   1.0815   0.3330   0.3330
     0.0000   0.0000

          k = 0.3826-0.5102 0.1142 (  7248 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9257  -3.9257   3.7127   3.7127   5.7201   5.7201   6.1815   6.1815
     7.7192   7.7192   7.8461   7.8461   9.0948   9.0948   9.4945   9.4945
    10.6520  10.6520

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0782   1.0782   0.4739   0.4739
     0.0000   0.0000

          k = 0.3826-0.5102 0.2284 (  7252 PWs)   bands (ev):

   -77.3311 -77.3310 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9223  -3.9223   3.8675   3.8675   5.3563   5.3563   6.1879   6.1879
     7.7119   7.7119   7.9450   7.9450   9.0481   9.0481   9.4136   9.4136
    10.7892  10.7892

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0649   1.0649   0.6957   0.6957
     0.0000   0.0000

          k = 0.3826-0.5102-0.3425 (  7256 PWs)   bands (ev):

   -77.3311 -77.3310 -43.4743 -43.4743 -43.3016 -43.3016 -43.2101 -43.2101
    -3.9206  -3.9206   3.9684   3.9684   5.1738   5.1738   6.1737   6.1737
     7.7108   7.7108   7.9910   7.9910   9.0191   9.0191   9.3844   9.3844
    10.8407  10.8407

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0550   1.0550   0.7726   0.7726
     0.0000   0.0000

          k =-0.5102-0.5102 0.0000 (  7244 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4816 -43.4816 -43.2946 -43.2946 -43.2101 -43.2101
    -3.8637  -3.8637   3.5235   3.5235   6.0381   6.0381   6.2471   6.2471
     7.5665   7.5665   7.8473   7.8473   9.1355   9.1355   9.3239   9.3239
    10.5440  10.5440

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0833   1.0833   0.9118   0.9118
     0.0000   0.0000

          k =-0.5102-0.5102 0.1142 (  7272 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4816 -43.4816 -43.2947 -43.2947 -43.2101 -43.2101
    -3.8628  -3.8628   3.6043   3.6043   5.8471   5.8471   6.2184   6.2184
     7.6284   7.6284   7.8367   7.8367   9.0570   9.0570   9.3237   9.3237
    10.6203  10.6203

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0677   1.0677   0.9124   0.9124
     0.0000   0.0000

          k =-0.5102-0.5102 0.2284 (  7236 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4816 -43.4816 -43.2946 -43.2946 -43.2100 -43.2100
    -3.8611  -3.8611   3.8051   3.8051   5.4551   5.4551   6.1619   6.1619
     7.7287   7.7287   7.8177   7.8177   8.9292   8.9292   9.3232   9.3232
    10.7368  10.7368

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0269   1.0269   0.9134   0.9134
     0.0000   0.0000

          k =-0.5102-0.5102-0.3425 (  7224 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4815 -43.4815 -43.2946 -43.2946 -43.2101 -43.2100
    -3.8603  -3.8603   3.9412   3.9412   5.2336   5.2336   6.1341   6.1341
     7.7715   7.7715   7.8091   7.8091   8.8750   8.8750   9.3229   9.3229
    10.7826  10.7826

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0153   1.0153   0.9139   0.9139
     0.0000   0.0000

     the Fermi energy is     9.5227 ev

!    total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          6.8E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -480.11221123 Ry
     hartree contribution      =     258.13847934 Ry
     xc contribution           =    -129.77311826 Ry
     ewald contribution        =    -242.51590643 Ry
     one-center paw contrib.   =    -155.49166125 Ry
     smearing contrib. (-TS)   =       0.00482778 Ry

     convergence has been achieved in  18 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00031526
     atom    4 type  2   force =     0.00000000    0.00000000    0.00031526
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000   -0.28526022
     atom    4 type  2   force =     0.00000000    0.00000000    0.28526022
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000   18.96444225
     atom    4 type  2   force =     0.00000000   -0.00000000  -18.96444225
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =    -0.00000000   -0.00000000  -18.71216233
     atom    4 type  2   force =     0.00000000   -0.00000000   18.71216233
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000    0.03266502
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.03266502
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    3 type  2   force =    -0.00000000    0.00000000    0.00000003
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00000003

     Total force =     0.000446     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.24
  -0.00000272  -0.00000000   0.00000000         -0.40     -0.00      0.00
  -0.00000000  -0.00000272   0.00000000         -0.00     -0.40      0.00
   0.00000000   0.00000000   0.00000056          0.00      0.00      0.08

     kinetic stress (kbar)  27132.15     -0.00      0.00
                               -0.00  27132.15      0.00
                                0.00      0.00  27135.15

     local   stress (kbar) -48869.23      0.00      0.00
                                0.00 -48869.23     -0.00
                                0.00     -0.00  81140.03

     nonloc. stress (kbar) -16068.24      0.00      0.00
                                0.00 -16068.24      0.00
                                0.00      0.00 -15859.29

     hartree stress (kbar)  45051.74     -0.00      0.00
                               -0.00  45051.74     -0.00
                                0.00     -0.00 -14895.19

     exc-cor stress (kbar)  12582.60      0.00     -0.00
                                0.00  12582.60      0.00
                               -0.00      0.00  12579.61

     corecor stress (kbar) -19720.28      0.00     -0.00
                                0.00 -19720.28     -0.00
                               -0.00     -0.00 -19730.80

     ewald   stress (kbar)   -130.27      0.00     -0.00
                                0.00   -130.27      0.00
                               -0.00      0.00 -70396.12

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)     21.14      0.00      0.00
                                0.00     21.14     -0.00
                                0.00     -0.00     26.68



     Writing output data file aiida.save
 
     init_run     :     12.94s CPU     15.70s WALL (       2 calls)
     electrons    :    593.85s CPU    808.21s WALL (      11 calls)
     update_pot   :     34.61s CPU    112.08s WALL (       9 calls)
     forces       :     31.51s CPU     34.15s WALL (      11 calls)
     stress       :     66.92s CPU     74.64s WALL (      11 calls)

     Called by init_run:
     wfcinit      :      0.45s CPU      0.53s WALL (       2 calls)
     potinit      :      4.51s CPU      4.67s WALL (       2 calls)

     Called by electrons:
     c_bands      :    137.96s CPU    139.12s WALL (     252 calls)
     sum_band     :    156.21s CPU    203.19s WALL (     252 calls)
     v_of_rho     :    204.62s CPU    219.45s WALL (     262 calls)
     v_h          :      1.84s CPU      1.88s WALL (     262 calls)
     v_xc         :    219.16s CPU    235.12s WALL (     284 calls)
     newd         :     68.91s CPU    115.74s WALL (     262 calls)
     mix_rho      :      4.48s CPU      4.53s WALL (     252 calls)

     Called by c_bands:
     init_us_2    :      2.12s CPU      2.11s WALL (    2685 calls)
     cegterg      :    120.58s CPU    121.34s WALL (    1260 calls)

     Called by sum_band:
     sum_band:bec :      0.04s CPU      0.03s WALL (    1305 calls)
     addusdens    :    116.52s CPU    163.17s WALL (     252 calls)

     Called by *egterg:
     h_psi        :     94.59s CPU     95.26s WALL (    4281 calls)
     s_psi        :      4.24s CPU      4.35s WALL (    4281 calls)
     g_psi        :      0.47s CPU      0.46s WALL (    3011 calls)
     cdiaghg      :      5.60s CPU      5.66s WALL (    4221 calls)
     cegterg:over :      4.80s CPU      4.64s WALL (    3011 calls)
     cegterg:upda :      3.30s CPU      3.43s WALL (    3011 calls)
     cegterg:last :      1.77s CPU      1.82s WALL (    1314 calls)

     Called by h_psi:
     h_psi:vloc   :     84.81s CPU     85.35s WALL (    4281 calls)
     h_psi:vnl    :      9.29s CPU      9.34s WALL (    4281 calls)
     add_vuspsi   :      4.57s CPU      4.64s WALL (    4281 calls)

     General routines
     calbec       :      6.82s CPU      6.82s WALL (    5861 calls)
     fft          :    106.41s CPU    110.08s WALL (   19120 calls)
     ffts         :      0.32s CPU      0.41s WALL (     514 calls)
     fftw         :     80.05s CPU     81.66s WALL (  197362 calls)
     interpolate  :      3.79s CPU      3.89s WALL (     514 calls)
     davcio       :      0.00s CPU      0.01s WALL (      10 calls)
 
     Parallel routines
     fft_scatter  :     53.27s CPU     56.07s WALL (  216996 calls)

     PAW routines
     PAW_pot      :     16.96s CPU     17.09s WALL (     271 calls)
     PAW_symme    :      0.17s CPU      0.14s WALL (     523 calls)
 
     PWSCF        : 12m32.52s CPU    24m29.41s WALL

 
   This run was terminated on:  16:37: 4  30Dec2015            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2955861 resources: utime ~95623s, stime ~9285s, Rss ~249624, inblocks ~7003997, outblocks ~2494472
