
     Program PWSCF v.5.2.0 starts on 30Dec2015 at 17: 7:51 

     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         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)  =       6.9727  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-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)=   6.972714  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   1.489393 )  

     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  0.671415 )  


     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   0.3830242  )
         4           Se  tau(   4) = (   0.5000000   0.0000000   1.1063684  )

   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   0.1119024), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.2238049), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.3357073), wk =   0.0052083
        k(    5) = (   0.0000000   0.1250000   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.1250000   0.1119024), wk =   0.0416667
        k(    7) = (   0.0000000   0.1250000   0.2238049), wk =   0.0416667
        k(    8) = (   0.0000000   0.1250000  -0.3357073), wk =   0.0208333
        k(    9) = (   0.0000000   0.2500000   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   0.2500000   0.1119024), wk =   0.0416667
        k(   11) = (   0.0000000   0.2500000   0.2238049), wk =   0.0416667
        k(   12) = (   0.0000000   0.2500000  -0.3357073), wk =   0.0208333
        k(   13) = (   0.0000000   0.3750000   0.0000000), wk =   0.0208333
        k(   14) = (   0.0000000   0.3750000   0.1119024), wk =   0.0416667
        k(   15) = (   0.0000000   0.3750000   0.2238049), wk =   0.0416667
        k(   16) = (   0.0000000   0.3750000  -0.3357073), wk =   0.0208333
        k(   17) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0104167
        k(   18) = (   0.0000000  -0.5000000   0.1119024), wk =   0.0208333
        k(   19) = (   0.0000000  -0.5000000   0.2238049), wk =   0.0208333
        k(   20) = (   0.0000000  -0.5000000  -0.3357073), wk =   0.0104167
        k(   21) = (   0.1250000   0.1250000   0.0000000), wk =   0.0208333
        k(   22) = (   0.1250000   0.1250000   0.1119024), wk =   0.0416667
        k(   23) = (   0.1250000   0.1250000   0.2238049), wk =   0.0416667
        k(   24) = (   0.1250000   0.1250000  -0.3357073), wk =   0.0208333
        k(   25) = (   0.1250000   0.2500000   0.0000000), wk =   0.0416667
        k(   26) = (   0.1250000   0.2500000   0.1119024), wk =   0.0833333
        k(   27) = (   0.1250000   0.2500000   0.2238049), wk =   0.0833333
        k(   28) = (   0.1250000   0.2500000  -0.3357073), wk =   0.0416667
        k(   29) = (   0.1250000   0.3750000   0.0000000), wk =   0.0416667
        k(   30) = (   0.1250000   0.3750000   0.1119024), wk =   0.0833333
        k(   31) = (   0.1250000   0.3750000   0.2238049), wk =   0.0833333
        k(   32) = (   0.1250000   0.3750000  -0.3357073), wk =   0.0416667
        k(   33) = (   0.1250000  -0.5000000   0.0000000), wk =   0.0208333
        k(   34) = (   0.1250000  -0.5000000   0.1119024), wk =   0.0416667
        k(   35) = (   0.1250000  -0.5000000   0.2238049), wk =   0.0416667
        k(   36) = (   0.1250000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   37) = (   0.2500000   0.2500000   0.0000000), wk =   0.0208333
        k(   38) = (   0.2500000   0.2500000   0.1119024), wk =   0.0416667
        k(   39) = (   0.2500000   0.2500000   0.2238049), wk =   0.0416667
        k(   40) = (   0.2500000   0.2500000  -0.3357073), wk =   0.0208333
        k(   41) = (   0.2500000   0.3750000   0.0000000), wk =   0.0416667
        k(   42) = (   0.2500000   0.3750000   0.1119024), wk =   0.0833333
        k(   43) = (   0.2500000   0.3750000   0.2238049), wk =   0.0833333
        k(   44) = (   0.2500000   0.3750000  -0.3357073), wk =   0.0416667
        k(   45) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0208333
        k(   46) = (   0.2500000  -0.5000000   0.1119024), wk =   0.0416667
        k(   47) = (   0.2500000  -0.5000000   0.2238049), wk =   0.0416667
        k(   48) = (   0.2500000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   49) = (   0.3750000   0.3750000   0.0000000), wk =   0.0208333
        k(   50) = (   0.3750000   0.3750000   0.1119024), wk =   0.0416667
        k(   51) = (   0.3750000   0.3750000   0.2238049), wk =   0.0416667
        k(   52) = (   0.3750000   0.3750000  -0.3357073), wk =   0.0208333
        k(   53) = (   0.3750000  -0.5000000   0.0000000), wk =   0.0208333
        k(   54) = (   0.3750000  -0.5000000   0.1119024), wk =   0.0416667
        k(   55) = (   0.3750000  -0.5000000   0.2238049), wk =   0.0416667
        k(   56) = (   0.3750000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   57) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5000000  -0.5000000   0.1119024), wk =   0.0104167
        k(   59) = (  -0.5000000  -0.5000000   0.2238049), wk =   0.0104167
        k(   60) = (  -0.5000000  -0.5000000  -0.3357073), 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                 0.38 Mb     (   50456)
     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


---------------------------------------------------------------------------------
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        5.8 secs

     per-process dynamical memory:    56.6 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        8.5 secs

     total energy              =    -748.39399349 Ry
     Harris-Foulkes estimate   =    -749.90699965 Ry
     estimated scf accuracy    <       1.76798268 Ry

     iteration #  2     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.02E-03,  avg # of iterations =  4.5

     total cpu time spent up to now is       12.2 secs

     total energy              =    -745.17534862 Ry
     Harris-Foulkes estimate   =    -754.70299449 Ry
     estimated scf accuracy    <      46.90382123 Ry

     iteration #  3     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.02E-03,  avg # of iterations =  4.4

     total cpu time spent up to now is       15.2 secs

     total energy              =    -749.72823878 Ry
     Harris-Foulkes estimate   =    -749.73795615 Ry
     estimated scf accuracy    <       0.02768057 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.29E-05,  avg # of iterations =  4.2

     total cpu time spent up to now is       18.2 secs

     total energy              =    -749.74800597 Ry
     Harris-Foulkes estimate   =    -749.75133863 Ry
     estimated scf accuracy    <       0.01094847 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-05,  avg # of iterations =  3.2

     total cpu time spent up to now is       20.9 secs

     total energy              =    -749.73233801 Ry
     Harris-Foulkes estimate   =    -749.76822615 Ry
     estimated scf accuracy    <       0.56787245 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-05,  avg # of iterations =  2.9

     total cpu time spent up to now is       23.6 secs

     total energy              =    -749.74905695 Ry
     Harris-Foulkes estimate   =    -749.75116878 Ry
     estimated scf accuracy    <       0.00723213 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.2 secs

     total energy              =    -749.74949592 Ry
     Harris-Foulkes estimate   =    -749.74968847 Ry
     estimated scf accuracy    <       0.00066157 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is       28.8 secs

     total energy              =    -749.74957130 Ry
     Harris-Foulkes estimate   =    -749.74958675 Ry
     estimated scf accuracy    <       0.00004396 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.99E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       31.7 secs

     total energy              =    -749.74958924 Ry
     Harris-Foulkes estimate   =    -749.74959227 Ry
     estimated scf accuracy    <       0.00000998 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-08,  avg # of iterations =  1.4

     total cpu time spent up to now is       34.3 secs

     total energy              =    -749.74958963 Ry
     Harris-Foulkes estimate   =    -749.74959006 Ry
     estimated scf accuracy    <       0.00000137 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       37.1 secs

     total energy              =    -749.74959002 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       39.7 secs

     total energy              =    -749.74959004 Ry
     Harris-Foulkes estimate   =    -749.74959004 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  3.4

     total cpu time spent up to now is       42.6 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is       45.3 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     iteration # 15     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.2

     total cpu time spent up to now is       48.3 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          3.2E-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       50.8 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          1.5E-11 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       53.3 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 0.1119 (  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 0.2238 (  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 0.0000-0.3357 (  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 0.1250 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 0.1250 0.1119 (  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 0.1250 0.2238 (  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 0.1250-0.3357 (  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 0.2500 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 0.2500 0.1119 (  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 0.2500 0.2238 (  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 0.2500-0.3357 (  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 0.3750 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 0.3750 0.1119 (  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 0.3750 0.2238 (  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 0.3750-0.3357 (  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 = 0.0000-0.5000 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 = 0.0000-0.5000 0.1119 (  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 = 0.0000-0.5000 0.2238 (  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 = 0.0000-0.5000-0.3357 (  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 = 0.1250 0.1250 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 = 0.1250 0.1250 0.1119 (  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 = 0.1250 0.1250 0.2238 (  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 = 0.1250 0.1250-0.3357 (  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 = 0.1250 0.2500 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 = 0.1250 0.2500 0.1119 (  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 = 0.1250 0.2500 0.2238 (  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 = 0.1250 0.2500-0.3357 (  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 = 0.1250 0.3750 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 = 0.1250 0.3750 0.1119 (  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 = 0.1250 0.3750 0.2238 (  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 = 0.1250 0.3750-0.3357 (  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 = 0.1250-0.5000 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 = 0.1250-0.5000 0.1119 (  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 = 0.1250-0.5000 0.2238 (  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 = 0.1250-0.5000-0.3357 (  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 = 0.2500 0.2500 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 = 0.2500 0.2500 0.1119 (  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 = 0.2500 0.2500 0.2238 (  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 = 0.2500 0.2500-0.3357 (  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 = 0.2500 0.3750 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 = 0.2500 0.3750 0.1119 (  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 = 0.2500 0.3750 0.2238 (  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 = 0.2500 0.3750-0.3357 (  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 = 0.2500-0.5000 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 = 0.2500-0.5000 0.1119 (  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 = 0.2500-0.5000 0.2238 (  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 = 0.2500-0.5000-0.3357 (  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 = 0.3750 0.3750 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 = 0.3750 0.3750 0.1119 (  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 = 0.3750 0.3750 0.2238 (  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 = 0.3750 0.3750-0.3357 (  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 = 0.3750-0.5000 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 = 0.3750-0.5000 0.1119 (  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 = 0.3750-0.5000 0.2238 (  7252 PWs)   bands (ev):

   -77.3310 -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 = 0.3750-0.5000-0.3357 (  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 =-0.5000-0.5000 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 =-0.5000-0.5000 0.1119 (  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 =-0.5000-0.5000 0.2238 (  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 =-0.5000-0.5000-0.3357 (  7224 PWs)   bands (ev):

   -77.3310 -77.3310 -43.4815 -43.4815 -43.2946 -43.2946 -43.2100 -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    <          4.2E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -480.11221296 Ry
     hartree contribution      =     258.13848162 Ry
     xc contribution           =    -129.77311871 Ry
     ewald contribution        =    -242.51590642 Ry
     one-center paw contrib.   =    -155.49166134 Ry
     smearing contrib. (-TS)   =       0.00482778 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   -0.00031527
     atom    4 type  2   force =     0.00000000    0.00000000    0.00031527
     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   -0.28526023
     atom    4 type  2   force =     0.00000000    0.00000000    0.28526023
     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 =    -0.00000002   -0.00000002    0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000  -18.71216234
     atom    4 type  2   force =    -0.00000000   -0.00000000   18.71216234
     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    0.03266501
     atom    4 type  2   force =     0.00000000    0.00000000   -0.03266501
     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    0.00000004
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.00000004

     Total force =     0.000446     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.24
  -0.00000271   0.00000000   0.00000000         -0.40      0.00      0.00
   0.00000000  -0.00000271   0.00000000          0.00     -0.40      0.00
   0.00000000   0.00000000   0.00000056          0.00      0.00      0.08

     kinetic stress (kbar)  27132.16      0.00      0.00
                                0.00  27132.16      0.00
                                0.00      0.00  27135.16

     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



     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -749.7495900451 Ry
Begin final coordinates
     new unit-cell volume =    504.91080 a.u.^3 (    74.82006 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.689801110   0.000000000   0.000000000
   0.000000000   3.689801110   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)  =       6.9727  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-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)

     celldm(1)=   6.972714  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   1.489393 )  

     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  0.671415 )  


     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   0.3830242  )
         4           Se  tau(   4) = (   0.5000000   0.0000000   1.1063684  )

   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   0.1119024), wk =   0.0104167
        k(    3) = (   0.0000000   0.0000000   0.2238049), wk =   0.0104167
        k(    4) = (   0.0000000   0.0000000  -0.3357073), wk =   0.0052083
        k(    5) = (   0.0000000   0.1250000   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.1250000   0.1119024), wk =   0.0416667
        k(    7) = (   0.0000000   0.1250000   0.2238049), wk =   0.0416667
        k(    8) = (   0.0000000   0.1250000  -0.3357073), wk =   0.0208333
        k(    9) = (   0.0000000   0.2500000   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   0.2500000   0.1119024), wk =   0.0416667
        k(   11) = (   0.0000000   0.2500000   0.2238049), wk =   0.0416667
        k(   12) = (   0.0000000   0.2500000  -0.3357073), wk =   0.0208333
        k(   13) = (   0.0000000   0.3750000   0.0000000), wk =   0.0208333
        k(   14) = (   0.0000000   0.3750000   0.1119024), wk =   0.0416667
        k(   15) = (   0.0000000   0.3750000   0.2238049), wk =   0.0416667
        k(   16) = (   0.0000000   0.3750000  -0.3357073), wk =   0.0208333
        k(   17) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0104167
        k(   18) = (   0.0000000  -0.5000000   0.1119024), wk =   0.0208333
        k(   19) = (   0.0000000  -0.5000000   0.2238049), wk =   0.0208333
        k(   20) = (   0.0000000  -0.5000000  -0.3357073), wk =   0.0104167
        k(   21) = (   0.1250000   0.1250000   0.0000000), wk =   0.0208333
        k(   22) = (   0.1250000   0.1250000   0.1119024), wk =   0.0416667
        k(   23) = (   0.1250000   0.1250000   0.2238049), wk =   0.0416667
        k(   24) = (   0.1250000   0.1250000  -0.3357073), wk =   0.0208333
        k(   25) = (   0.1250000   0.2500000   0.0000000), wk =   0.0416667
        k(   26) = (   0.1250000   0.2500000   0.1119024), wk =   0.0833333
        k(   27) = (   0.1250000   0.2500000   0.2238049), wk =   0.0833333
        k(   28) = (   0.1250000   0.2500000  -0.3357073), wk =   0.0416667
        k(   29) = (   0.1250000   0.3750000   0.0000000), wk =   0.0416667
        k(   30) = (   0.1250000   0.3750000   0.1119024), wk =   0.0833333
        k(   31) = (   0.1250000   0.3750000   0.2238049), wk =   0.0833333
        k(   32) = (   0.1250000   0.3750000  -0.3357073), wk =   0.0416667
        k(   33) = (   0.1250000  -0.5000000   0.0000000), wk =   0.0208333
        k(   34) = (   0.1250000  -0.5000000   0.1119024), wk =   0.0416667
        k(   35) = (   0.1250000  -0.5000000   0.2238049), wk =   0.0416667
        k(   36) = (   0.1250000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   37) = (   0.2500000   0.2500000   0.0000000), wk =   0.0208333
        k(   38) = (   0.2500000   0.2500000   0.1119024), wk =   0.0416667
        k(   39) = (   0.2500000   0.2500000   0.2238049), wk =   0.0416667
        k(   40) = (   0.2500000   0.2500000  -0.3357073), wk =   0.0208333
        k(   41) = (   0.2500000   0.3750000   0.0000000), wk =   0.0416667
        k(   42) = (   0.2500000   0.3750000   0.1119024), wk =   0.0833333
        k(   43) = (   0.2500000   0.3750000   0.2238049), wk =   0.0833333
        k(   44) = (   0.2500000   0.3750000  -0.3357073), wk =   0.0416667
        k(   45) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0208333
        k(   46) = (   0.2500000  -0.5000000   0.1119024), wk =   0.0416667
        k(   47) = (   0.2500000  -0.5000000   0.2238049), wk =   0.0416667
        k(   48) = (   0.2500000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   49) = (   0.3750000   0.3750000   0.0000000), wk =   0.0208333
        k(   50) = (   0.3750000   0.3750000   0.1119024), wk =   0.0416667
        k(   51) = (   0.3750000   0.3750000   0.2238049), wk =   0.0416667
        k(   52) = (   0.3750000   0.3750000  -0.3357073), wk =   0.0208333
        k(   53) = (   0.3750000  -0.5000000   0.0000000), wk =   0.0208333
        k(   54) = (   0.3750000  -0.5000000   0.1119024), wk =   0.0416667
        k(   55) = (   0.3750000  -0.5000000   0.2238049), wk =   0.0416667
        k(   56) = (   0.3750000  -0.5000000  -0.3357073), wk =   0.0208333
        k(   57) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0052083
        k(   58) = (  -0.5000000  -0.5000000   0.1119024), wk =   0.0104167
        k(   59) = (  -0.5000000  -0.5000000   0.2238049), wk =   0.0104167
        k(   60) = (  -0.5000000  -0.5000000  -0.3357073), 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      107.8 secs

     per-process dynamical memory:    67.4 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      111.7 secs

     total energy              =    -748.41528028 Ry
     Harris-Foulkes estimate   =    -749.95254835 Ry
     estimated scf accuracy    <       1.79683497 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      114.6 secs

     total energy              =    -745.11617784 Ry
     Harris-Foulkes estimate   =    -754.77707112 Ry
     estimated scf accuracy    <      47.53765673 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      117.6 secs

     total energy              =    -749.72964659 Ry
     Harris-Foulkes estimate   =    -749.74158412 Ry
     estimated scf accuracy    <       0.03318090 Ry

     iteration #  4     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.54E-05,  avg # of iterations =  4.2

     total cpu time spent up to now is      120.6 secs

     total energy              =    -749.74843050 Ry
     Harris-Foulkes estimate   =    -749.75164951 Ry
     estimated scf accuracy    <       0.01070952 Ry

     iteration #  5     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-05,  avg # of iterations =  3.2

     total cpu time spent up to now is      123.3 secs

     total energy              =    -749.73695510 Ry
     Harris-Foulkes estimate   =    -749.76341793 Ry
     estimated scf accuracy    <       0.40807848 Ry

     iteration #  6     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is      126.0 secs

     total energy              =    -749.74886039 Ry
     Harris-Foulkes estimate   =    -749.75116342 Ry
     estimated scf accuracy    <       0.00816322 Ry

     iteration #  7     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.5 secs

     total energy              =    -749.74952294 Ry
     Harris-Foulkes estimate   =    -749.74963325 Ry
     estimated scf accuracy    <       0.00034507 Ry

     iteration #  8     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.84E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is      131.2 secs

     total energy              =    -749.74957868 Ry
     Harris-Foulkes estimate   =    -749.74959089 Ry
     estimated scf accuracy    <       0.00002231 Ry

     iteration #  9     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      134.1 secs

     total energy              =    -749.74958960 Ry
     Harris-Foulkes estimate   =    -749.74959055 Ry
     estimated scf accuracy    <       0.00000288 Ry

     iteration # 10     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.55E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is      136.7 secs

     total energy              =    -749.74958987 Ry
     Harris-Foulkes estimate   =    -749.74959009 Ry
     estimated scf accuracy    <       0.00000066 Ry

     iteration # 11     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is      139.4 secs

     total energy              =    -749.74959003 Ry
     Harris-Foulkes estimate   =    -749.74959003 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 12     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.25E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      142.2 secs

     total energy              =    -749.74959004 Ry
     Harris-Foulkes estimate   =    -749.74959004 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration # 13     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.82E-12,  avg # of iterations =  3.3

     total cpu time spent up to now is      145.0 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          7.1E-11 Ry

     iteration # 14     ecut=    90.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-13,  avg # of iterations =  4.7

     total cpu time spent up to now is      148.0 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration # 15     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      150.6 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          6.9E-11 Ry

     iteration # 16     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      153.1 secs

     total energy              =    -749.74959005 Ry
     Harris-Foulkes estimate   =    -749.74959005 Ry
     estimated scf accuracy    <          2.9E-11 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      155.6 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
    -5.2737  -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 0.1119 (  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 0.2238 (  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 0.0000-0.3357 (  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 0.1250 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 0.1250 0.1119 (  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 0.1250 0.2238 (  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 0.1250-0.3357 (  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 0.2500 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 0.2500 0.1119 (  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 0.2500 0.2238 (  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 0.2500-0.3357 (  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 0.3750 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 0.3750 0.1119 (  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 0.3750 0.2238 (  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 0.3750-0.3357 (  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 = 0.0000-0.5000 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 = 0.0000-0.5000 0.1119 (  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 = 0.0000-0.5000 0.2238 (  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 = 0.0000-0.5000-0.3357 (  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 = 0.1250 0.1250 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 = 0.1250 0.1250 0.1119 (  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 = 0.1250 0.1250 0.2238 (  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 = 0.1250 0.1250-0.3357 (  7278 PWs)   bands (ev):

   -77.3459 -77.3166 -43.4630 -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 = 0.1250 0.2500 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   5.7324   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 = 0.1250 0.2500 0.1119 (  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 = 0.1250 0.2500 0.2238 (  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 = 0.1250 0.2500-0.3357 (  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 = 0.1250 0.3750 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 = 0.1250 0.3750 0.1119 (  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 = 0.1250 0.3750 0.2238 (  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 = 0.1250 0.3750-0.3357 (  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 = 0.1250-0.5000 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 = 0.1250-0.5000 0.1119 (  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 = 0.1250-0.5000 0.2238 (  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 = 0.1250-0.5000-0.3357 (  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 = 0.2500 0.2500 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 = 0.2500 0.2500 0.1119 (  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 = 0.2500 0.2500 0.2238 (  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 = 0.2500 0.2500-0.3357 (  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 = 0.2500 0.3750 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 = 0.2500 0.3750 0.1119 (  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 = 0.2500 0.3750 0.2238 (  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 = 0.2500 0.3750-0.3357 (  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 = 0.2500-0.5000 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 = 0.2500-0.5000 0.1119 (  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 = 0.2500-0.5000 0.2238 (  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 = 0.2500-0.5000-0.3357 (  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 = 0.3750 0.3750 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 = 0.3750 0.3750 0.1119 (  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 = 0.3750 0.3750 0.2238 (  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 = 0.3750 0.3750-0.3357 (  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 = 0.3750-0.5000 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 = 0.3750-0.5000 0.1119 (  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 = 0.3750-0.5000 0.2238 (  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 = 0.3750-0.5000-0.3357 (  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 =-0.5000-0.5000 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 =-0.5000-0.5000 0.1119 (  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 =-0.5000-0.5000 0.2238 (  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 =-0.5000-0.5000-0.3357 (  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    <          9.7E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -480.11221293 Ry
     hartree contribution      =     258.13848151 Ry
     xc contribution           =    -129.77311868 Ry
     ewald contribution        =    -242.51590642 Ry
     one-center paw contrib.   =    -155.49166129 Ry
     smearing contrib. (-TS)   =       0.00482778 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   -0.00031523
     atom    4 type  2   force =     0.00000000    0.00000000    0.00031523
     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   -0.28526021
     atom    4 type  2   force =     0.00000000    0.00000000    0.28526021
     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 =    -0.00000002   -0.00000002   -0.00000000
     atom    3 type  2   force =     0.00000000   -0.00000000  -18.71216234
     atom    4 type  2   force =    -0.00000000   -0.00000000   18.71216234
     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    0.00000005
     atom    4 type  2   force =     0.00000000    0.00000000   -0.00000005

     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  27135.16

     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     :      7.92s CPU      8.61s WALL (       2 calls)
     electrons    :     81.59s CPU    111.80s WALL (       2 calls)
     forces       :      4.47s CPU      4.95s WALL (       2 calls)
     stress       :     10.56s CPU     11.74s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.44s CPU      0.50s WALL (       2 calls)
     potinit      :      2.84s CPU      2.98s WALL (       2 calls)

     Called by electrons:
     c_bands      :     22.18s CPU     22.44s WALL (      34 calls)
     sum_band     :     20.17s CPU     26.16s WALL (      34 calls)
     v_of_rho     :     27.00s CPU     28.94s WALL (      36 calls)
     v_h          :      0.23s CPU      0.24s WALL (      36 calls)
     v_xc         :     29.65s CPU     31.78s WALL (      40 calls)
     newd         :      9.02s CPU     14.99s WALL (      36 calls)
     mix_rho      :      0.57s CPU      0.58s WALL (      34 calls)

     Called by c_bands:
     init_us_2    :      0.31s CPU      0.28s WALL (     370 calls)
     cegterg      :     19.13s CPU     19.30s WALL (     170 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.00s WALL (     170 calls)
     addusdens    :     14.57s CPU     20.54s WALL (      34 calls)

     Called by *egterg:
     h_psi        :     14.99s CPU     15.16s WALL (     766 calls)
     s_psi        :      0.66s CPU      0.66s WALL (     766 calls)
     g_psi        :      0.08s CPU      0.07s WALL (     586 calls)
     cdiaghg      :      1.16s CPU      1.17s WALL (     756 calls)
     cegterg:over :      0.74s CPU      0.79s WALL (     586 calls)
     cegterg:upda :      0.73s CPU      0.70s WALL (     586 calls)
     cegterg:last :      0.28s CPU      0.29s WALL (     183 calls)

     Called by h_psi:
     h_psi:vloc   :     13.40s CPU     13.59s WALL (     766 calls)
     h_psi:vnl    :      1.50s CPU      1.48s WALL (     766 calls)
     add_vuspsi   :      0.76s CPU      0.73s WALL (     766 calls)

     General routines
     calbec       :      1.00s CPU      1.03s WALL (     986 calls)
     fft          :     14.53s CPU     14.99s WALL (    2706 calls)
     ffts         :      0.04s CPU      0.05s WALL (      70 calls)
     fftw         :     12.32s CPU     12.57s WALL (   30832 calls)
     interpolate  :      0.53s CPU      0.52s WALL (      70 calls)
     davcio       :      0.00s CPU      0.01s WALL (      10 calls)
 
     Parallel routines
     fft_scatter  :      7.42s CPU      7.70s WALL (   33608 calls)

     PAW routines
     PAW_pot      :      2.39s CPU      2.42s WALL (      36 calls)
     PAW_symme    :      0.02s CPU      0.02s WALL (      70 calls)
 
     PWSCF        :  1m46.33s CPU     3m 1.65s WALL

 
   This run was terminated on:  17:10:52  30Dec2015            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2956516 resources: utime ~11718s, stime ~1257s, Rss ~241072, inblocks ~4522188, outblocks ~1336475
