
     Program PWSCF v.6.5 starts on 25May2020 at 13:53:44 

     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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from vdW-DF3-opt2.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
     file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= VDW-DF3-OPT2
                           (   1   4  46   0   4   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         265     187     61                 9583     5211    1107
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6412  a.u.
     unit-cell volume          =     236.0493 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= VDW-DF3-OPT2
                           (   1   4  46   0   4   0   0)

     celldm(1)=   4.641170  celldm(2)=   0.000000  celldm(3)=   2.726400
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.726400 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.366784 )  


     PseudoPot. # 1 for C  read from file:
     /test-suite/..//pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops., with inversion, found (12 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) = (  -0.0000000   0.5773503   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.0000000   1.3632000  )
         4           C   tau(   4) = (   0.5000000   0.2886751   1.3632000  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0458480), wk =   0.1250000
        k(    2) = (   0.1250000   0.2165064   0.1375440), wk =   0.1250000
        k(    3) = (   0.1250000   0.5051815   0.0458480), wk =   0.2500000
        k(    4) = (   0.1250000   0.5051815   0.1375440), wk =   0.2500000
        k(    5) = (   0.1250000  -0.3608439   0.0458480), wk =   0.2500000
        k(    6) = (   0.1250000  -0.3608439   0.1375440), wk =   0.2500000
        k(    7) = (   0.1250000  -0.0721688   0.0458480), wk =   0.1250000
        k(    8) = (   0.1250000  -0.0721688   0.1375440), wk =   0.1250000
        k(    9) = (   0.3750000   0.6495191   0.0458480), wk =   0.1250000
        k(   10) = (   0.3750000   0.6495191   0.1375440), wk =   0.1250000
        k(   11) = (   0.3750000  -0.2165064   0.0458480), wk =   0.1250000
        k(   12) = (   0.3750000  -0.2165064   0.1375440), wk =   0.1250000

     Dense  grid:     9583 G-vectors     FFT dimensions: (  20,  20,  60)

     Smooth grid:     5211 G-vectors     FFT dimensions: (  18,  18,  48)

     Estimated max dynamical RAM per process >      15.09 MB

     Initial potential from superposition of free atoms

     starting charge   15.99979, renormalised to   16.00000


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % You are using vdW-DF, which was implemented by the Thonhauser group. %
     % Please cite the following two papers that made this development      %
     % possible and the two reviews that describe the various versions:     %
     %                                                                      %
     %   T. Thonhauser et al., PRL 115, 136402 (2015).                      %
     %   T. Thonhauser et al., PRB 76, 125112 (2007).                       %
     %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
     %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
     %                                                                      %
     %                                                                      %
     % If you are calculating the stress with vdW-DF, please also cite:     %
     %                                                                      %
     %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
     %                                                                      %
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is       84.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 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       84.8 secs

     total energy              =     -45.56276675 Ry
     estimated scf accuracy    <       0.39801091 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       85.0 secs

     total energy              =     -45.62501499 Ry
     estimated scf accuracy    <       0.00550535 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.44E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is       85.2 secs

     total energy              =     -45.62571845 Ry
     estimated scf accuracy    <       0.00035172 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is       85.4 secs

     total energy              =     -45.62575990 Ry
     estimated scf accuracy    <       0.00000245 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-08,  avg # of iterations =  3.5

     total cpu time spent up to now is       85.6 secs

     total energy              =     -45.62576211 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.00E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       85.9 secs

     total energy              =     -45.62576212 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       86.1 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0458 (   646 PWs)   bands (ev):

   -11.5637 -11.2928  -0.2067   0.7536   0.7946   1.6067   1.8156   1.8447

          k = 0.1250 0.2165 0.1375 (   654 PWs)   bands (ev):

   -11.4877 -11.3756   0.2604   0.7651   0.7834   1.0014   1.8234   1.8354

          k = 0.1250 0.5052 0.0458 (   662 PWs)   bands (ev):

    -8.0039  -7.8009  -5.0915  -4.9383  -0.4934  -0.4167   3.8518   5.0196

          k = 0.1250 0.5052 0.1375 (   662 PWs)   bands (ev):

    -7.9461  -7.8621  -5.0480  -4.9845  -0.4713  -0.4395   4.1869   4.6739

          k = 0.1250-0.3608 0.0458 (   661 PWs)   bands (ev):

   -10.1025  -9.8573  -2.0618  -1.9565   0.2803   0.3445   1.5388   3.1959

          k = 0.1250-0.3608 0.1375 (   657 PWs)   bands (ev):

   -10.0333  -9.9319  -2.0314  -1.9878   0.2987   0.3253   1.9713   2.6493

          k = 0.1250-0.0722 0.0458 (   639 PWs)   bands (ev):

   -12.3058 -12.0218  -1.1083   0.7674   2.5433   2.5885   3.2159   3.2486

          k = 0.1250-0.0722 0.1375 (   635 PWs)   bands (ev):

   -12.2262 -12.1088  -0.6267   0.1379   2.5565   2.5752   3.2255   3.2390

          k = 0.3750 0.6495 0.0458 (   647 PWs)   bands (ev):

    -6.3624  -6.2645  -5.4699  -5.4261  -2.8191  -2.7204   5.5986   6.2288

          k = 0.3750 0.6495 0.1375 (   662 PWs)   bands (ev):

    -6.3300  -6.2890  -5.4633  -5.4447  -2.7917  -2.7508   5.8438   6.1203

          k = 0.3750-0.2165 0.0458 (   658 PWs)   bands (ev):

    -9.3848  -9.1525  -3.7769  -3.6338   0.8883   0.9388   2.3468   3.8676

          k = 0.3750-0.2165 0.1375 (   656 PWs)   bands (ev):

    -9.3191  -9.2230  -3.7360  -3.6768   0.9030   0.9239   2.7513   3.3761

     highest occupied level (ev):     6.2288

!    total energy              =     -45.62576212 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =     -11.02357054 Ry
     hartree contribution      =      13.42160873 Ry
     xc contribution           =     -14.11466636 Ry
     ewald contribution        =     -33.90913395 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
     atom    3 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 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=       16.73
   0.00020915   0.00000000   0.00000000           30.77        0.00        0.00
   0.00000000   0.00020915   0.00000000            0.00       30.77        0.00
   0.00000000   0.00000000  -0.00007720            0.00        0.00      -11.36


     Writing output data file ./pwscf.save/
 
     init_run     :     84.39s CPU     84.41s WALL (       1 calls)
     electrons    :      1.52s CPU      1.57s WALL (       1 calls)
     forces       :      0.02s CPU      0.02s WALL (       1 calls)
     stress       :      0.17s CPU      0.17s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.09s WALL (       1 calls)
     potinit      :     84.25s CPU     84.27s WALL (       1 calls)
     hinit0       :      0.04s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.98s CPU      1.00s WALL (       7 calls)
     sum_band     :      0.20s CPU      0.20s WALL (       7 calls)
     v_of_rho     :     84.54s CPU     84.57s WALL (       8 calls)
     newd         :      0.03s CPU      0.04s WALL (       8 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       7 calls)
     vdW_kernel   :     84.21s CPU     84.21s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     204 calls)
     cegterg      :      0.91s CPU      0.93s WALL (      84 calls)

     Called by *egterg:
     cdiaghg      :      0.04s CPU      0.04s WALL (     294 calls)
     h_psi        :      0.84s CPU      0.85s WALL (     306 calls)
     s_psi        :      0.04s CPU      0.04s WALL (     306 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     210 calls)

     Called by h_psi:
     h_psi:calbec :      0.04s CPU      0.04s WALL (     306 calls)
     vloc_psi     :      0.76s CPU      0.77s WALL (     306 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     306 calls)

     General routines
     calbec       :      0.05s CPU      0.05s WALL (     450 calls)
     fft          :      0.13s CPU      0.14s WALL (     554 calls)
     ffts         :      0.00s CPU      0.00s WALL (      15 calls)
     fftw         :      0.81s CPU      0.82s WALL (    4876 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines
 
     PWSCF        :   1m26.21s CPU   1m26.39s WALL

 
   This run was terminated on:  13:55:10  25May2020            

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