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     Program PWSCF v.6.3MaX starts on 16May2019 at  9:36:38 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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 & OpenMP), running on      12 processor cores
     Number of MPI processes:                12
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      12
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card  / ignored

     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
               file Si.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

     Found symmetry operation: I + (  0.0000 -0.5000 -0.5000)
     This is a supercell, fractional translations are disabled
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          83      83     24                 1989     1989     322
     Max          85      85     25                 1990     1990     327
     Sum        1005    1005    293                23871    23871    3887
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.2612  a.u.
     unit-cell volume          =    1080.4299 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            1
     number of electrons       =        32.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  10.261217  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   1.000000 )  

     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  1.000000 )  


     PseudoPot. # 1 for Si read from file:
     ./Si.pbe-mt_fhi.UPF
     MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d
     Pseudo is Norm-conserving, Zval =  4.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  495 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     24 Sym. Ops. (no inversion) found


                                    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 [0,1,0]        

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

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


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

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

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


      isym =  5     120 deg rotation - cart. axis [-1,-1,-1]     

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

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


      isym =  6     120 deg rotation - cart. axis [-1,1,1]       

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

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


      isym =  7     120 deg rotation - cart. axis [1,1,-1]       

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

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


      isym =  8     120 deg rotation - cart. axis [1,-1,1]       

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

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


      isym =  9     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s( 9) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 10     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(10) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 11     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(11) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 12     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(12) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 13     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(13) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(13) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 14     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(14) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(14) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 15     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(15) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(15) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 16     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(16) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(16) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 17     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(17) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(17) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 18     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(18) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(18) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 19     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(19) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(19) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 20     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(20) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(20) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 21     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(21) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(21) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 22     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(22) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(22) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 23     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(23) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(23) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(24) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(24) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


     point group T_d (-43m) 
     there are  5 classes
     the character table:

       E     8C3   3C2   6S4   6s_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
E      2.00 -1.00  2.00  0.00  0.00
T_1    3.00  0.00 -1.00  1.00 -1.00
T_2    3.00  0.00 -1.00 -1.00  1.00

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

     E        1
          identity                                               
     8C3      5    7    8    6   12    9   10   11
          120 deg rotation - cart. axis [-1,-1,-1]               
     3C2      2    3    4
          180 deg rotation - cart. axis [0,0,1]                  
     6S4     15   16   20   19   23   24
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     6s_d    13   14   17   18   21   22
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.0000000   0.5000000   0.5000000  )
         3           Si  tau(   3) = (   0.5000000   0.0000000   0.5000000  )
         4           Si  tau(   4) = (   0.5000000   0.5000000   0.0000000  )
         5           Si  tau(   5) = (   0.7500000   0.2500000   0.7500000  )
         6           Si  tau(   6) = (   0.2500000   0.2500000   0.2500000  )
         7           Si  tau(   7) = (   0.2500000   0.7500000   0.7500000  )
         8           Si  tau(   8) = (   0.7500000   0.7500000   0.2500000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Si  tau(   2) = (  0.0000000  0.5000000  0.5000000  )
         3           Si  tau(   3) = (  0.5000000  0.0000000  0.5000000  )
         4           Si  tau(   4) = (  0.5000000  0.5000000  0.0000000  )
         5           Si  tau(   5) = (  0.7500000  0.2500000  0.7500000  )
         6           Si  tau(   6) = (  0.2500000  0.2500000  0.2500000  )
         7           Si  tau(   7) = (  0.2500000  0.7500000  0.7500000  )
         8           Si  tau(   8) = (  0.7500000  0.7500000  0.2500000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0312500
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0937500
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0937500
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0937500
        k(    5) = (   0.0625000   0.1875000   0.1875000), wk =   0.0937500
        k(    6) = (   0.0625000   0.1875000   0.3125000), wk =   0.1875000
        k(    7) = (   0.0625000   0.1875000   0.4375000), wk =   0.1875000
        k(    8) = (   0.0625000   0.3125000   0.3125000), wk =   0.0937500
        k(    9) = (   0.0625000   0.3125000   0.4375000), wk =   0.1875000
        k(   10) = (   0.0625000   0.4375000   0.4375000), wk =   0.0937500
        k(   11) = (   0.1875000   0.1875000   0.1875000), wk =   0.0312500
        k(   12) = (   0.1875000   0.1875000   0.3125000), wk =   0.0937500
        k(   13) = (   0.1875000   0.1875000   0.4375000), wk =   0.0937500
        k(   14) = (   0.1875000   0.3125000   0.3125000), wk =   0.0937500
        k(   15) = (   0.1875000   0.3125000   0.4375000), wk =   0.1875000
        k(   16) = (   0.1875000   0.4375000   0.4375000), wk =   0.0937500
        k(   17) = (   0.3125000   0.3125000   0.3125000), wk =   0.0312500
        k(   18) = (   0.3125000   0.3125000   0.4375000), wk =   0.0937500
        k(   19) = (   0.3125000   0.4375000   0.4375000), wk =   0.0937500
        k(   20) = (   0.4375000   0.4375000   0.4375000), wk =   0.0312500

                       cryst. coord.
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0312500
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0937500
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0937500
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0937500
        k(    5) = (   0.0625000   0.1875000   0.1875000), wk =   0.0937500
        k(    6) = (   0.0625000   0.1875000   0.3125000), wk =   0.1875000
        k(    7) = (   0.0625000   0.1875000   0.4375000), wk =   0.1875000
        k(    8) = (   0.0625000   0.3125000   0.3125000), wk =   0.0937500
        k(    9) = (   0.0625000   0.3125000   0.4375000), wk =   0.1875000
        k(   10) = (   0.0625000   0.4375000   0.4375000), wk =   0.0937500
        k(   11) = (   0.1875000   0.1875000   0.1875000), wk =   0.0312500
        k(   12) = (   0.1875000   0.1875000   0.3125000), wk =   0.0937500
        k(   13) = (   0.1875000   0.1875000   0.4375000), wk =   0.0937500
        k(   14) = (   0.1875000   0.3125000   0.3125000), wk =   0.0937500
        k(   15) = (   0.1875000   0.3125000   0.4375000), wk =   0.1875000
        k(   16) = (   0.1875000   0.4375000   0.4375000), wk =   0.0937500
        k(   17) = (   0.3125000   0.3125000   0.3125000), wk =   0.0312500
        k(   18) = (   0.3125000   0.3125000   0.4375000), wk =   0.0937500
        k(   19) = (   0.3125000   0.4375000   0.4375000), wk =   0.0937500
        k(   20) = (   0.4375000   0.4375000   0.4375000), wk =   0.0312500

     Dense  grid:    23871 G-vectors     FFT dimensions: (  36,  36,  36)

     Dynamical RAM for                 wfc:       0.08 MB

     Dynamical RAM for     wfc (w. buffer):       1.60 MB

     Dynamical RAM for           str. fact:       0.03 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.33 MB

     Dynamical RAM for                qrad:       0.57 MB

     Dynamical RAM for          rho,v,vnew:       0.18 MB

     Dynamical RAM for               rhoin:       0.06 MB

     Dynamical RAM for            rho*nmix:       0.49 MB

     Dynamical RAM for           G-vectors:       0.13 MB

     Dynamical RAM for          h,s,v(r/c):       0.07 MB

     Dynamical RAM for          <psi|beta>:       0.03 MB

     Dynamical RAM for                 psi:       0.30 MB

     Dynamical RAM for                hpsi:       0.30 MB

     Dynamical RAM for      wfcinit/wfcrot:       1.35 MB

     Estimated static dynamical RAM per process >       3.60 MB

     Estimated max dynamical RAM per process >       4.95 MB

     Estimated total dynamical RAM >      59.37 MB

     Initial potential from superposition of free atoms

     starting charge   31.99436, renormalised to   32.00000
     Starting wfcs are  128 randomized atomic wfcs

     total cpu time spent up to now is        0.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.84E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -63.03556761 Ry
     Harris-Foulkes estimate   =     -63.07737528 Ry
     estimated scf accuracy    <       0.22410802 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.00E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -63.03456368 Ry
     Harris-Foulkes estimate   =     -63.04036515 Ry
     estimated scf accuracy    <       0.04140685 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.29E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -63.03690364 Ry
     Harris-Foulkes estimate   =     -63.03697002 Ry
     estimated scf accuracy    <       0.00069525 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  3.6

     total cpu time spent up to now is        2.0 secs

     total energy              =     -63.03721122 Ry
     Harris-Foulkes estimate   =     -63.03721543 Ry
     estimated scf accuracy    <       0.00001442 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  4.50E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.3 secs

     total energy              =     -63.03721596 Ry
     Harris-Foulkes estimate   =     -63.03721580 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -63.03721606 Ry
     Harris-Foulkes estimate   =     -63.03721632 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.95E-09,  avg # of iterations =  1.6

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0625 0.0625 0.0625 (  2981 PWs)   bands (ev):

    -5.6859  -2.0459  -2.0459  -2.0459  -1.0883  -1.0883  -1.0883   3.1775
     3.1775   3.1775   3.4169   3.4169   3.4169   5.6960   6.1418   6.1418
     6.9692   6.9692   6.9692   7.3315

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

          k = 0.0625 0.0625 0.1875 (  2995 PWs)   bands (ev):

    -5.5497  -2.9160  -1.9922  -1.9922  -1.0694  -1.0694  -0.0692   2.7475
     2.7475   3.2905   3.2905   3.3173   3.5396   4.9464   5.7082   5.8749
     6.9776   7.4104   7.4104   7.6854

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

          k = 0.0625 0.0625 0.3125 (  3001 PWs)   bands (ev):

    -5.2782  -3.6851  -1.9082  -1.9082  -1.0473  -1.0473   0.9876   2.3711
     2.3711   2.9868   2.9868   3.5970   3.7825   4.0556   5.1424   5.2339
     7.1136   8.2058   8.2663   8.3676

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

          k = 0.0625 0.0625 0.4375 (  2975 PWs)   bands (ev):

    -4.8734  -4.3401  -1.8414  -1.8414  -1.0371  -1.0371   2.0503   2.1681
     2.1681   2.7649   2.7649   3.0832   4.0170   4.1400   4.5726   4.6010
     7.3825   7.7610   9.0421   9.6053

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

          k = 0.0625 0.1875 0.1875 (  2999 PWs)   bands (ev):

    -5.4149  -2.8282  -2.8282  -2.0099  -1.0203  -0.1328  -0.1328   2.2755
     2.9085   2.9085   3.4519   3.4519   3.6324   4.1873   5.3236   6.0244
     7.2479   7.5022   7.5022   8.3981

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

          k = 0.0625 0.1875 0.3125 (  2998 PWs)   bands (ev):

    -5.1459  -3.5780  -2.6649  -2.0842  -0.9056  -0.2752   0.8010   2.0034
     2.4967   3.2173   3.2772   3.3694   3.6103   3.7872   4.7391   5.6427
     7.6971   7.7804   8.4761   8.7821

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

          k = 0.0625 0.1875 0.4375 (  2993 PWs)   bands (ev):

    -4.7462  -4.2210  -2.4541  -2.2417  -0.7175  -0.4870   1.6955   1.9767
     2.1643   2.5440   3.2500   3.4021   3.6452   4.1612   4.3066   4.9709
     7.9952   8.3760   8.8248   9.5677

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

          k = 0.0625 0.3125 0.3125 (  2992 PWs)   bands (ev):

    -4.8833  -3.3703  -3.3703  -2.3811  -0.6558   0.4687   0.4687   1.8835
     2.6167   2.7476   2.7476   3.8250   3.8250   4.0429   4.1586   5.7171
     7.7243   8.6872   8.6872   9.1405

     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
     0.0000   0.0000   0.0000   0.0000

          k = 0.0625 0.3125 0.4375 (  3002 PWs)   bands (ev):

    -4.4945  -3.9865  -3.0792  -2.7337  -0.3217   0.0690   1.1788   1.8859
     2.0041   2.3141   3.1188   3.5978   3.9615   4.1059   4.5421   5.2633
     8.3407   8.9824   9.2596   9.4361

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

          k = 0.0625 0.4375 0.4375 (  3010 PWs)   bands (ev):

    -4.1241  -3.6465  -3.6465  -3.2189   0.1291   0.6362   0.6362   1.2399
     2.2333   2.6215   2.6215   3.0616   4.5987   4.7013   4.7013   5.2043
     8.3573   8.9610   8.9914   8.9914

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

          k = 0.1875 0.1875 0.1875 (  3019 PWs)   bands (ev):

    -5.2815  -2.7646  -2.7646  -2.7646  -0.2402  -0.2402  -0.2402   2.5499
     2.5499   2.5499   3.4539   3.7492   3.7492   3.7492   5.6952   5.6952
     7.4005   7.4005   7.4005   8.4866

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

          k = 0.1875 0.1875 0.3125 (  2997 PWs)   bands (ev):

    -5.0158  -3.4821  -2.6629  -2.6629  -0.4160  -0.4160   0.5221   2.3650
     2.3650   2.6785   3.0909   3.7556   3.7556   3.9793   5.2211   5.4287
     7.6915   7.9303   7.9303   8.6060

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

          k = 0.1875 0.1875 0.4375 (  2991 PWs)   bands (ev):

    -4.6227  -4.1076  -2.5805  -2.5805  -0.5579  -0.5579   1.2359   1.9413
     2.3224   2.3224   3.6418   3.6418   3.8417   4.3146   4.6845   4.7389
     8.0835   8.4944   8.9566   8.9566

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

          k = 0.1875 0.3125 0.3125 (  3001 PWs)   bands (ev):

    -4.7588  -3.3031  -3.3031  -2.7070  -0.5502   0.1121   0.1121   1.9410
     2.4024   2.9820   2.9820   4.0605   4.0605   4.1442   4.8334   5.5574
     7.8766   8.2143   8.2143   8.4876

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

          k = 0.1875 0.3125 0.4375 (  3000 PWs)   bands (ev):

    -4.3792  -3.8879  -3.0727  -2.8501  -0.5155  -0.2719   0.6595   1.2637
     2.5806   2.8080   3.6684   4.1293   4.2211   4.2855   4.5521   5.1635
     8.4656   8.5747   8.7348   9.1935

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

          k = 0.1875 0.4375 0.4375 (  3009 PWs)   bands (ev):

    -4.0249  -3.5779  -3.5779  -3.2113  -0.2771   0.1315   0.1315   0.6482
     2.9157   3.3007   3.3007   3.7957   4.6642   4.7469   4.7469   5.1901
     8.4413   8.7426   8.9485   8.9486

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

          k = 0.3125 0.3125 0.3125 (  3001 PWs)   bands (ev):

    -4.5131  -3.1958  -3.1958  -3.1958  -0.3054  -0.3054  -0.3054   1.2271
     3.2223   3.2223   3.2223   4.3403   4.3403   4.3403   5.2780   5.2780
     8.0378   8.1526   8.1526   8.1526

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

          k = 0.3125 0.3125 0.4375 (  3009 PWs)   bands (ev):

    -4.1554  -3.7041  -3.1088  -3.1088  -0.5723  -0.5723   0.0805   0.5964
     3.3786   3.3786   4.1426   4.4566   4.4566   4.6159   4.9434   4.9600
     8.2574   8.4281   8.6522   8.6522

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

          k = 0.3125 0.4375 0.4375 (  3015 PWs)   bands (ev):

    -3.8402  -3.4690  -3.4690  -3.2454  -0.6187  -0.3777  -0.3777   0.0302
     3.8199   4.1133   4.1133   4.6174   4.7817   4.8214   4.8214   5.1458
     8.1734   8.4703   8.5402   8.5402

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

          k = 0.4375 0.4375 0.4375 (  3019 PWs)   bands (ev):

    -3.6041  -3.3804  -3.3804  -3.3804  -0.6835  -0.6835  -0.6835  -0.4438
     4.6696   4.6696   4.6696   4.9241   4.9241   4.9241   5.0553   5.0553
     7.7849   8.0928   8.0928   8.0928

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

     the Fermi energy is     6.7552 ev

!    total energy              =     -63.03721612 Ry
     Harris-Foulkes estimate   =     -63.03721612 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      19.05671596 Ry
     hartree contribution      =       4.37361853 Ry
     xc contribution           =     -19.27180245 Ry
     ewald contribution        =     -67.19574816 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   7 iterations

     Writing output data file SI.save/
 
     init_run     :      0.58s CPU      0.66s WALL (       1 calls)
     electrons    :      2.00s CPU      2.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.56s CPU      0.62s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (      20 calls)
     wfcinit:wfcr :      0.52s CPU      0.59s WALL (      20 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.73s CPU      1.82s WALL (       8 calls)
     sum_band     :      0.24s CPU      0.25s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       8 calls)
     v_h          :      0.00s CPU      0.00s WALL (       8 calls)
     v_xc         :      0.02s CPU      0.02s WALL (       8 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.04s WALL (     340 calls)
     cegterg      :      1.59s CPU      1.66s WALL (     160 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.44s CPU      1.52s WALL (     477 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     297 calls)
     cdiaghg      :      0.49s CPU      0.53s WALL (     437 calls)
     cegterg:over :      0.06s CPU      0.06s WALL (     297 calls)
     cegterg:upda :      0.02s CPU      0.03s WALL (     297 calls)
     cegterg:last :      0.02s CPU      0.01s WALL (     160 calls)
     cdiaghg:chol :      0.04s CPU      0.04s WALL (     437 calls)
     cdiaghg:inve :      0.02s CPU      0.01s WALL (     437 calls)
     cdiaghg:para :      0.05s CPU      0.06s WALL (     874 calls)

     Called by h_psi:
     h_psi:pot    :      1.44s CPU      1.52s WALL (     477 calls)
     h_psi:calbec :      0.08s CPU      0.09s WALL (     477 calls)
     vloc_psi     :      1.28s CPU      1.36s WALL (     477 calls)
     add_vuspsi   :      0.07s CPU      0.06s WALL (     477 calls)

     General routines
     calbec       :      0.08s CPU      0.09s WALL (     477 calls)
     fft          :      0.01s CPU      0.02s WALL (      81 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      1.37s CPU      1.46s WALL (   23496 calls)
 
     Parallel routines
     fft_scatt_xy :      0.15s CPU      0.15s WALL (   23585 calls)
     fft_scatt_yz :      0.66s CPU      0.76s WALL (   23585 calls)
 
     PWSCF        :     2.68s CPU         3.01s WALL

 
   This run was terminated on:   9:36:41  16May2019            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=