
     Program PWSCF v.6.5 starts on  6Jul2020 at 13:23:29 

     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 scf-beef.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

     **************************************************************************
     Initializing libbeef V0.1.2 with the BEEF-vdW functional.
     Citation: Wellendorff et al., PRB 85, 235149 (2012).
     **************************************************************************


     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= BEEF
                           (   1   4  43  14   2   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         163     163     37                 1459     1459     169
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (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     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= BEEF
                           (   1   4  43  14   2   0   0)

     celldm(1)=  10.200000  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 Si read from file:
     /home/fonari/QE-builds/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
     MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

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

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



   Cartesian axes

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

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     1459 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       1.02 MB

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % 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    8 randomized atomic wfcs

     total cpu time spent up to now is       30.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 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       30.8 secs

     total energy              =     -14.75518997 Ry
     estimated scf accuracy    <       0.33431059 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is       30.8 secs

     total energy              =     -14.76868985 Ry
     estimated scf accuracy    <       0.01826321 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.8 secs

     total energy              =     -14.77158808 Ry
     estimated scf accuracy    <       0.00038777 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.8 secs

     total energy              =     -14.77175424 Ry
     estimated scf accuracy    <       0.00000818 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is       30.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   169 PWs)   bands (ev):

    -5.0217   6.9587   6.9587   6.9587

     highest occupied level (ev):     6.9587

!    total energy              =     -14.77176733 Ry
     estimated scf accuracy    <       0.00000029 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       5.74513514 Ry
     hartree contribution      =       1.73875101 Ry
     xc contribution           =      -5.35589491 Ry
     ewald contribution        =     -16.89975858 Ry

     convergence has been achieved in   5 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      364.69
   0.00247908  -0.00000000   0.00000000          364.69       -0.00        0.00
   0.00000000   0.00247908   0.00000000            0.00      364.69        0.00
   0.00000000   0.00000000   0.00247908            0.00        0.00      364.69


     Writing output data file ./pwscf.save/
 
     init_run     :     30.71s CPU     30.72s WALL (       1 calls)
     electrons    :      0.04s CPU      0.05s WALL (       1 calls)
     stress       :      0.02s CPU      0.02s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :     30.70s CPU     30.71s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.00s CPU      0.01s WALL (       5 calls)
     sum_band     :      0.00s CPU      0.00s WALL (       5 calls)
     v_of_rho     :     30.73s CPU     30.74s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       5 calls)
     vdW_kernel   :     30.70s CPU     30.70s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      11 calls)
     cegterg      :      0.00s CPU      0.00s WALL (       5 calls)

     Called by *egterg:
     cdiaghg      :      0.00s CPU      0.00s WALL (      17 calls)
     h_psi        :      0.00s CPU      0.00s WALL (      18 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      12 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      18 calls)
     vloc_psi     :      0.00s CPU      0.00s WALL (      18 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      18 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      19 calls)
     fft          :      0.01s CPU      0.01s WALL (     409 calls)
     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
     fftw         :      0.00s CPU      0.00s WALL (     156 calls)
 
     Parallel routines
 
     PWSCF        :     30.83s CPU     30.88s WALL

 
   This run was terminated on:  13:24: 0   6Jul2020            

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