
     Program PWSCF v.6.5 starts on 14Apr2020 at 17:37:32 

     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), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     Waiting for input...
     Reading input from standard input

     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 C.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          91      91     30                 1160     1160     222
     Max          92      92     31                 1162     1162     225
     Sum         367     367    121                 4645     4645     893
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation=  SLA  PZ   NOGX NOGC
                           (   1   1   0   0   0   0   0)

     celldm(1)=   6.640000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01078     C ( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    16
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (  -0.1666667   0.1666667  -0.1666667), wk =   0.0740741
        k(    3) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.0740741
        k(    4) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0370370
        k(    5) = (   0.0000000   0.3333333   0.0000000), wk =   0.0555556
        k(    6) = (  -0.1666667   0.5000000  -0.1666667), wk =   0.2222222
        k(    7) = (   0.6666667  -0.3333333   0.6666667), wk =   0.2222222
        k(    8) = (   0.5000000  -0.1666667   0.5000000), wk =   0.2222222
        k(    9) = (   0.3333333   0.0000000   0.3333333), wk =   0.1111111
        k(   10) = (   0.0000000   0.6666667   0.0000000), wk =   0.0555556
        k(   11) = (   0.8333333  -0.1666667   0.8333333), wk =   0.2222222
        k(   12) = (   0.6666667  -0.0000000   0.6666667), wk =   0.1111111
        k(   13) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0277778
        k(   14) = (   0.6666667  -0.3333333   1.0000000), wk =   0.2222222
        k(   15) = (   0.5000000  -0.1666667   0.8333333), wk =   0.2222222
        k(   16) = (  -0.3333333  -1.0000000   0.0000000), wk =   0.1111111

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       1.08 MB

     Estimated total dynamical RAM >       4.32 MB

     Initial potential from superposition of free atoms

     starting charge    7.99993, renormalised to    8.00000
     Starting wfcs are   18 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 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        0.1 secs

     total energy              =     -22.87518081 Ry
     estimated scf accuracy    <       0.13895477 Ry

     iteration #  2     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.88784367 Ry
     estimated scf accuracy    <       0.00199566 Ry

     iteration #  3     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.88820462 Ry
     estimated scf accuracy    <       0.00006810 Ry

     iteration #  4     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.51E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.88822240 Ry
     estimated scf accuracy    <       0.00000201 Ry

     iteration #  5     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.88822307 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        0.4 secs

     total energy              =     -22.88822308 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     iteration #  7     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.59E-12,  avg # of iterations =  2.7

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192

          k =-0.1667 0.1667-0.1667 (   570 PWs)   bands (ev):

    -7.2599  10.0033  12.7569  12.7569

          k =-0.3333 0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198

          k = 0.5000-0.5000 0.5000 (   580 PWs)   bands (ev):

    -1.9354   0.0248  10.9256  10.9256

          k = 0.0000 0.3333 0.0000 (   572 PWs)   bands (ev):

    -6.9966  11.1424  11.1424  11.6591

          k =-0.1667 0.5000-0.1667 (   579 PWs)   bands (ev):

    -5.1776   6.4917   9.8380  10.3659

          k = 0.6667-0.3333 0.6667 (   574 PWs)   bands (ev):

    -2.0435   1.5239   8.7449   9.7081

          k = 0.5000-0.1667 0.5000 (   575 PWs)   bands (ev):

    -3.1845   3.0786   8.0211  10.7545

          k = 0.3333 0.0000 0.3333 (   572 PWs)   bands (ev):

    -5.9529   8.0846   8.8485  12.3994

          k = 0.0000 0.6667 0.0000 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073

          k = 0.8333-0.1667 0.8333 (   576 PWs)   bands (ev):

    -1.2095   3.5929   5.8711   7.9710

          k = 0.6667-0.0000 0.6667 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606

          k = 0.0000-1.0000 0.0000 (   588 PWs)   bands (ev):

     0.9566   0.9566   7.2862   7.2862

          k = 0.6667-0.3333 1.0000 (   574 PWs)   bands (ev):

    -2.9164   5.1111   6.2588   8.8446

          k = 0.5000-0.1667 0.8333 (   574 PWs)   bands (ev):

    -0.1249   1.8445   5.8317   7.6454

          k =-0.3333-1.0000 0.0000 (   584 PWs)   bands (ev):

     1.5707   1.5707   5.6853   5.6853

     highest occupied level (ev):    13.8192

!    total energy              =     -22.88822308 Ry
     estimated scf accuracy    <          9.6E-13 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       8.33579909 Ry
     hartree contribution      =       1.88121252 Ry
     xc contribution           =      -7.14476219 Ry
     ewald contribution        =     -25.96047251 Ry

     convergence has been achieved in   7 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       19.36
   0.00013161   0.00000000  -0.00000000           19.36        0.00       -0.00
   0.00000000   0.00013161  -0.00000000            0.00       19.36       -0.00
  -0.00000000  -0.00000000   0.00013161           -0.00       -0.00       19.36


     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
 
     init_run     :      0.06s CPU      0.06s WALL (       1 calls)
     electrons    :      0.29s CPU      0.31s WALL (       1 calls)
     forces       :      0.00s CPU      0.00s WALL (       1 calls)
     stress       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.24s CPU      0.26s WALL (       7 calls)
     sum_band     :      0.04s CPU      0.04s WALL (       7 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       8 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     272 calls)
     cegterg      :      0.23s CPU      0.25s WALL (     112 calls)

     Called by *egterg:
     cdiaghg      :      0.03s CPU      0.03s WALL (     378 calls)
     h_psi        :      0.22s CPU      0.24s WALL (     394 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     266 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     394 calls)
     vloc_psi     :      0.20s CPU      0.22s WALL (     394 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     394 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     474 calls)
     fft          :      0.01s CPU      0.00s WALL (      28 calls)
     ffts         :      0.00s CPU      0.00s WALL (       7 calls)
     fftw         :      0.20s CPU      0.23s WALL (    3582 calls)
 
     Parallel routines
     fft_scatt_xy :      0.02s CPU      0.03s WALL (    3617 calls)
     fft_scatt_yz :      0.06s CPU      0.07s WALL (    3617 calls)
 
     PWSCF        :      0.39s CPU      0.43s WALL

 
   This run was terminated on:  17:37:32  14Apr2020            

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