
     Program PWSCF v.6.4.1 starts on 20Sep2019 at 15:25:23 

     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
     Reading input from vdw-d2.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

     -------------------------------------------------
     Parameters for Dispersion (Grimme-D2) Correction:
     -------------------------------------------------
       atom      VdW radius       C_6     

        C          2.744         60.710

     gamma-point specific algorithms are used

     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         301     109     31                10915     2349     287
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6600  a.u.
     unit-cell volume          =     227.8567 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBE PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   4.660000  celldm(2)=   0.000000  celldm(3)=   2.600000
     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   2.600000 )  

     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  0.384615 )  


     PseudoPot. # 1 for C  read from file:
     /benchmarks/test-suite/..//pseudo/C.pbe-van_bm.UPF
     MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     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) = (  -0.5000000   0.8660254   1.9500000  )
         2           C   tau(   2) = (   0.5000005   0.2886748   1.9500000  )
         3           C   tau(   3) = (  -0.5000000   0.8660254   0.6500000  )
         4           C   tau(   4) = (  -0.0000005   0.5773506   0.6500000  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     5458 G-vectors     FFT dimensions: (  24,  24,  60)

     Smooth grid:     1175 G-vectors     FFT dimensions: (  15,  15,  36)

     Estimated max dynamical RAM per process >       9.41 MB

     Initial potential from superposition of free atoms

     starting charge   15.99984, renormalised to   16.00000
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -44.19116247 Ry
     Harris-Foulkes estimate   =     -44.45937591 Ry
     estimated scf accuracy    <       0.67592845 Ry

     iteration #  2     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  4.22E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -44.18910615 Ry
     Harris-Foulkes estimate   =     -44.22327487 Ry
     estimated scf accuracy    <       0.09638631 Ry

     iteration #  3     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.02E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -44.19768722 Ry
     Harris-Foulkes estimate   =     -44.19758856 Ry
     estimated scf accuracy    <       0.00295111 Ry

     iteration #  4     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.84E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -44.19781955 Ry
     Harris-Foulkes estimate   =     -44.19780412 Ry
     estimated scf accuracy    <       0.00001563 Ry

     iteration #  5     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  9.77E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   144 PWs)   bands (ev):

   -11.7021 -11.2390  -0.8842   1.6711   5.7089   5.7090   5.8642   5.8642
    12.1734  16.7939  16.7939  16.8277

     the Fermi energy is     9.9674 ev

!    total energy              =     -44.19783228 Ry
     Harris-Foulkes estimate   =     -44.19782416 Ry
     estimated scf accuracy    <       0.00000051 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -6.74572555 Ry
     hartree contribution      =      12.73927070 Ry
     xc contribution           =     -14.27895272 Ry
     ewald contribution        =     -35.87244982 Ry
     Dispersion Correction     =      -0.03997490 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   5 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 =     0.000112


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=     -382.74
  -0.00277839  -0.00000000   0.00000000         -408.71       -0.00        0.00
  -0.00000000  -0.00277839   0.00000000           -0.00     -408.71        0.00
  -0.00000000  -0.00000000  -0.00224859           -0.00       -0.00     -330.78


     Writing output data file ./pwscf.save/
 
     init_run     :      0.07s CPU      0.08s WALL (       1 calls)
     electrons    :      0.75s CPU      0.76s WALL (       1 calls)
     forces       :      0.36s CPU      0.36s WALL (       1 calls)
     stress       :      0.50s CPU      0.50s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.03s CPU      0.03s WALL (       5 calls)
     sum_band     :      0.02s CPU      0.03s WALL (       5 calls)
     v_of_rho     :      0.07s CPU      0.08s WALL (       6 calls)
     newd         :      0.02s CPU      0.02s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      11 calls)
     regterg      :      0.03s CPU      0.03s WALL (       5 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       5 calls)
     addusdens    :      0.02s CPU      0.02s WALL (       5 calls)

     Called by *egterg:
     h_psi        :      0.02s CPU      0.02s WALL (      17 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      17 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      11 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      16 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      17 calls)
     vloc_psi     :      0.02s CPU      0.02s WALL (      17 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      17 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      27 calls)
     fft          :      0.03s CPU      0.03s WALL (      71 calls)
     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
     fftw         :      0.02s CPU      0.02s WALL (     196 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       6 calls)
 
     Parallel routines
 
     PWSCF        :      1.83s CPU      1.87s WALL

 
   This run was terminated on:  15:25:25  20Sep2019            

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