
     Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:40:31 

     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
     Waiting for input...
     Reading input from standard input
Warning: card &IONS ignored
Warning: card     ION_DYNAMICS    = 'BFGS' 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

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


     gamma-point specific algorithms are used

     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        2298    2298    575               244238   244238   30529
     Max        2299    2299    578               244242   244242   30534
     Sum        9193    9193   2305               976959   976959  122127
 


     bravais-lattice index     =            8
     lattice parameter (alat)  =      19.0000  a.u.
     unit-cell volume          =   10108.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-11
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= VDW-DF
                           (   1   4   4   0   1   0   0)

     celldm(1)=  19.000000  celldm(2)=   1.000000  celldm(3)=   1.473684
     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   1.473684 )  

     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  0.678571 )  


     PseudoPot. # 1 for Ar read from file:
     /benchmarks/pseudo/Ar.pz-rrkj.UPF
     MD5 check sum: 4da27a290c05d5313f208c48ef05c742
     Pseudo is Norm-conserving, Zval =  8.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  967 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Ar             8.00    36.00000     Ar( 1.00)

      8 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      90 deg rotation - cart. axis [0,0,-1]       

 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      90 deg rotation - cart. axis [0,0,1]        

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

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

 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 C_4v (4mm) 
     there are  5 classes
     the character table:

       E     2C4   C2    2s_v  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                                               
     2C4      3    4
           90 deg rotation - cart. axis [0,0,-1]                 
     C2       2
          180 deg rotation - cart. axis [0,0,1]                  
     2s_v     5    6
          inv. 180 deg rotation - cart. axis [0,1,0]             
     2s_d     7    8
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ar  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ar  tau(   2) = (   0.0000000   0.0000000   0.4475667  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Ar  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ar  tau(   2) = (  0.0000000  0.0000000  0.3037060  )

     number of k points=     1
                       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:   488480 G-vectors     FFT dimensions: ( 120, 120, 160)

     Dynamical RAM for                 wfc:       1.86 MB

     Dynamical RAM for     wfc (w. buffer):       1.86 MB

     Dynamical RAM for           str. fact:       1.86 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       1.86 MB

     Dynamical RAM for                qrad:       0.37 MB

     Dynamical RAM for          rho,v,vnew:      18.77 MB

     Dynamical RAM for               rhoin:       6.26 MB

     Dynamical RAM for            rho*nmix:      29.81 MB

     Dynamical RAM for           G-vectors:       7.92 MB

     Dynamical RAM for          h,s,v(r/c):       0.02 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       7.45 MB

     Dynamical RAM for                hpsi:       7.45 MB

     Dynamical RAM for      wfcinit/wfcrot:       3.73 MB

     Estimated static dynamical RAM per process >      94.43 MB

     Estimated max dynamical RAM per process >     109.36 MB

     Estimated total dynamical RAM >     437.44 MB

     Initial potential from superposition of free atoms

     starting charge   16.00000, renormalised to   16.00000

     negative rho (up, down):  5.145E-05 0.000E+00


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % 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).   %
     %                                                                      %
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Carrying out vdW-DF run using the following parameters:
     Nqs    =  20  Npoints =  1024  r_max =  100.000
     q_mesh =  0.00001000  0.04494208  0.09755937  0.15916263
               0.23128650  0.31572767  0.41458969  0.53033537
               0.66584808  0.82450364  1.01025438  1.22772762
               1.48234092  1.78043706  2.12944203  2.53805004
               3.01644009  3.57652955  4.23227104  5.00000000


     -----------------------------------------------
     Non-local corr. energy    =       0.29421777 Ry
     -----------------------------------------------

     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is       28.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.85E-05,  avg # of iterations =  3.0

     negative rho (up, down):  1.237E-05 0.000E+00


     -----------------------------------------------
     Non-local corr. energy    =       0.29487462 Ry
     -----------------------------------------------


     total cpu time spent up to now is       31.9 secs

     total energy              =     -85.03042156 Ry
     Harris-Foulkes estimate   =     -85.03484059 Ry
     estimated scf accuracy    <       0.00716276 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.814E-06 0.000E+00


     -----------------------------------------------
     Non-local corr. energy    =       0.29452722 Ry
     -----------------------------------------------


     total cpu time spent up to now is       34.7 secs

     total energy              =     -85.03231222 Ry
     Harris-Foulkes estimate   =     -85.03277064 Ry
     estimated scf accuracy    <       0.00079795 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.99E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.149E-07 0.000E+00


     -----------------------------------------------
     Non-local corr. energy    =       0.29445979 Ry
     -----------------------------------------------


     total cpu time spent up to now is       37.6 secs

     total energy              =     -85.03249716 Ry
     Harris-Foulkes estimate   =     -85.03248512 Ry
     estimated scf accuracy    <       0.00001211 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.57E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.569E-08 0.000E+00


     -----------------------------------------------
     Non-local corr. energy    =       0.29446102 Ry
     -----------------------------------------------


     total cpu time spent up to now is       40.3 secs

     total energy              =     -85.03249825 Ry
     Harris-Foulkes estimate   =     -85.03249822 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-10,  avg # of iterations =  4.0


     -----------------------------------------------
     Non-local corr. energy    =       0.29445970 Ry
     -----------------------------------------------


     total cpu time spent up to now is       43.2 secs

     total energy              =     -85.03249832 Ry
     Harris-Foulkes estimate   =     -85.03249831 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.96E-11,  avg # of iterations =  2.0


     -----------------------------------------------
     Non-local corr. energy    =       0.29446019 Ry
     -----------------------------------------------


     total cpu time spent up to now is       46.2 secs

     total energy              =     -85.03249832 Ry
     Harris-Foulkes estimate   =     -85.03249833 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-12,  avg # of iterations =  2.0


     -----------------------------------------------
     Non-local corr. energy    =       0.29446012 Ry
     -----------------------------------------------


     total cpu time spent up to now is       49.2 secs

     total energy              =     -85.03249832 Ry
     Harris-Foulkes estimate   =     -85.03249832 Ry
     estimated scf accuracy    <          7.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.72E-13,  avg # of iterations =  2.0


     -----------------------------------------------
     Non-local corr. energy    =       0.29446009 Ry
     -----------------------------------------------


     total cpu time spent up to now is       52.0 secs

     total energy              =     -85.03249832 Ry
     Harris-Foulkes estimate   =     -85.03249832 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0


     -----------------------------------------------
     Non-local corr. energy    =       0.29446005 Ry
     -----------------------------------------------


     total cpu time spent up to now is       54.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 61064 PWs)   bands (ev):

   -24.2551 -24.2507 -10.2717 -10.2311 -10.2311 -10.2191 -10.2191 -10.1803

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     highest occupied level (ev):   -10.1803

!    total energy              =     -85.03249832 Ry
     Harris-Foulkes estimate   =     -85.03249832 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -110.00116580 Ry
     hartree contribution      =      56.57258401 Ry
     xc contribution           =     -15.05847235 Ry
     ewald contribution        =     -16.54544419 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00061097
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00061097
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00128588
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00121956
     The ionic contribution  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -1.63585010
     atom    2 type  1   force =    -0.00000000    0.00000000    1.63585010
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000307   -0.00000051    1.63519231
     atom    2 type  1   force =    -0.00000933   -0.00000108   -1.63522609
     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
     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
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000119    0.00000019    0.00000014
     atom    2 type  1   force =     0.00000307    0.00000033    0.00000183

     Total force =     0.000864     Total SCF correction =     0.000004


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.03
  -0.00000001   0.00000000   0.00000000           -0.00        0.00        0.00
   0.00000000  -0.00000001   0.00000000            0.00       -0.00        0.00
   0.00000000   0.00000000  -0.00000053            0.00        0.00       -0.08

     kinetic stress (kbar)    304.99      0.00      0.00
                                0.00    304.99      0.00
                                0.00      0.00    304.97

     local   stress (kbar)   -751.45      0.00      0.00
                                0.00   -751.45      0.00
                                0.00      0.00   -947.57

     nonloc. stress (kbar)    386.64      0.00      0.00
                                0.00    386.64      0.00
                                0.00      0.00    386.63

     hartree stress (kbar)    244.43     -0.00     -0.00
                               -0.00    244.43     -0.00
                               -0.00     -0.00    334.46

     exc-cor stress (kbar)    -69.97      0.00     -0.00
                                0.00    -69.97      0.00
                               -0.00      0.00    -69.97

     corecor stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     ewald   stress (kbar)   -115.63      0.00      0.00
                                0.00   -115.63      0.00
                                0.00      0.00     -9.53

     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

     DFT-D3  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)      0.99      0.00      0.00
                                0.00      0.99      0.00
                                0.00      0.00      0.93

     TS-vdW  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file /benchmarks/tempdir/Ar_vdw.save/
 
     init_run     :     28.34s CPU     28.56s WALL (       1 calls)
     electrons    :     24.56s CPU     26.08s WALL (       1 calls)
     forces       :      0.35s CPU      0.35s WALL (       1 calls)
     stress       :      3.53s CPU      3.65s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.11s CPU      0.12s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (       1 calls)
     wfcinit:wfcr :      0.10s CPU      0.11s WALL (       1 calls)
     potinit      :     27.87s CPU     28.07s WALL (       1 calls)
     hinit0       :      0.25s CPU      0.25s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.62s CPU      2.67s WALL (      10 calls)
     sum_band     :      1.00s CPU      1.03s WALL (      10 calls)
     v_of_rho     :     47.92s CPU     49.49s WALL (      10 calls)
     v_h          :      0.27s CPU      0.27s WALL (      10 calls)
     v_xc         :     47.66s CPU     49.22s WALL (      10 calls)
     mix_rho      :      0.43s CPU      0.44s WALL (      10 calls)
     vdW_kernel   :     24.70s CPU     24.71s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (      21 calls)
     regterg      :      2.58s CPU      2.63s WALL (      10 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      2.51s CPU      2.55s WALL (      32 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      21 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      30 calls)
     regterg:over :      0.05s CPU      0.05s WALL (      21 calls)
     regterg:upda :      0.03s CPU      0.03s WALL (      21 calls)
     regterg:last :      0.02s CPU      0.02s WALL (      10 calls)

     Called by h_psi:
     h_psi:calbec :      0.03s CPU      0.03s WALL (      32 calls)
     vloc_psi     :      2.45s CPU      2.50s WALL (      32 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (      32 calls)

     General routines
     calbec       :      0.03s CPU      0.03s WALL (      37 calls)
     fft          :     14.23s CPU     14.97s WALL (     631 calls)
     ffts         :      0.22s CPU      0.24s WALL (      10 calls)
     fftw         :      2.46s CPU      2.51s WALL (     274 calls)
 
     Parallel routines
     fft_scatt_xy :      2.49s CPU      2.50s WALL (     915 calls)
     fft_scatt_yz :      6.04s CPU      6.72s WALL (     915 calls)
 
     PWSCF        :     56.87s CPU     58.85s WALL

 
   This run was terminated on:  12:41:30  23Sep2019            

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