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

     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     20                 1989     1989     246
     Max          85      85     21                 1990     1990     251
     Sum        1005    1005    249                23871    23871    2969
 


     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=     1  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

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

     Dynamical RAM for                 wfc:       0.08 MB

     Dynamical RAM for     wfc (w. buffer):       0.08 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 >       2.08 MB

     Estimated max dynamical RAM per process >       3.43 MB

     Estimated total dynamical RAM >      41.13 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        0.3 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

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.27966118 Ry
     Harris-Foulkes estimate   =     -62.37433128 Ry
     estimated scf accuracy    <       0.44275325 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.38E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.28148911 Ry
     Harris-Foulkes estimate   =     -62.29296071 Ry
     estimated scf accuracy    <       0.08449653 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.64E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.28769348 Ry
     Harris-Foulkes estimate   =     -62.28752385 Ry
     estimated scf accuracy    <       0.00121051 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.78E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.28813265 Ry
     Harris-Foulkes estimate   =     -62.28817488 Ry
     estimated scf accuracy    <       0.00009383 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.93E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.28815023 Ry
     Harris-Foulkes estimate   =     -62.28815116 Ry
     estimated scf accuracy    <       0.00000353 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.10E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -62.28815144 Ry
     Harris-Foulkes estimate   =     -62.28815133 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.07E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -62.28815148 Ry
     Harris-Foulkes estimate   =     -62.28815149 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

    -5.4725  -1.2999  -1.2999  -1.2999  -1.2999  -1.2999  -1.2999   3.6254
     3.6254   3.6254   3.6254   3.6254   3.6254   6.5460   6.5460   6.5460
     7.1711   7.1711   7.1711   7.1711

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   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     6.8015 ev

!    total energy              =     -62.28815149 Ry
     Harris-Foulkes estimate   =     -62.28815149 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      19.41820608 Ry
     hartree contribution      =       5.10583920 Ry
     xc contribution           =     -19.61644861 Ry
     ewald contribution        =     -67.19574816 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   8 iterations

     Writing output data file SI.save/
 
     init_run     :      0.06s CPU      0.09s WALL (       1 calls)
     electrons    :      0.14s CPU      0.15s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.05s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (       1 calls)
     wfcinit:wfcr :      0.04s CPU      0.05s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.00s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.10s CPU      0.10s WALL (       8 calls)
     sum_band     :      0.00s CPU      0.02s WALL (       8 calls)
     v_of_rho     :      0.03s CPU      0.02s WALL (       9 calls)
     v_h          :      0.00s CPU      0.00s WALL (       9 calls)
     v_xc         :      0.03s CPU      0.02s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      17 calls)
     cegterg      :      0.10s CPU      0.10s WALL (       8 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.08s CPU      0.08s WALL (      30 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      21 calls)
     cdiaghg      :      0.04s CPU      0.05s WALL (      29 calls)
     cegterg:over :      0.00s CPU      0.00s WALL (      21 calls)
     cegterg:upda :      0.00s CPU      0.00s WALL (      21 calls)
     cegterg:last :      0.00s CPU      0.00s WALL (       8 calls)
     cdiaghg:chol :      0.00s CPU      0.01s WALL (      29 calls)
     cdiaghg:inve :      0.00s CPU      0.00s WALL (      29 calls)
     cdiaghg:para :      0.00s CPU      0.01s WALL (      58 calls)

     Called by h_psi:
     h_psi:pot    :      0.08s CPU      0.08s WALL (      30 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (      30 calls)
     vloc_psi     :      0.08s CPU      0.06s WALL (      30 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      30 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (      30 calls)
     fft          :      0.02s CPU      0.03s WALL (      90 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      0.08s CPU      0.07s WALL (    1202 calls)
 
     Parallel routines
     fft_scatt_xy :      0.02s CPU      0.01s WALL (    1300 calls)
     fft_scatt_yz :      0.05s CPU      0.04s WALL (    1300 calls)
 
     PWSCF        :     0.27s CPU         0.45s WALL

 
   This run was terminated on:   9:36:37  16May2019            

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