
     Program PWSCF v.6.5 starts on 25May2020 at 12:47:41 

     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 rVV10.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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= RVV10
                           (   1   4  13   4  26   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

 
     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 =           20  plain     mixing
     Exchange-correlation= RVV10
                           (   1   4  13   4  26   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:
     /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)

      8 Sym. Ops., with inversion, found ( 4 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) = (   0.5000050   0.2886722   1.9500000  )
         3           C   tau(   3) = (  -0.5000000   0.8660254   0.6500000  )
         4           C   tau(   4) = (  -0.0000050   0.5773532   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 >      11.49 MB

     Initial potential from superposition of free atoms

     starting charge   15.99984, renormalised to   16.00000


---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:
Nqs =      20    Nr_points =    1024   r_max =   100.000
b_value =  6.30000    beta =  0.00901
     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
               0.00161396  0.00249058  0.00375900  0.00559430
               0.00824984  0.01209221  0.01765183  0.02569619
               0.03733578  0.05417739  0.07854596  0.11380545
               0.16482331  0.23864234  0.34545298  0.50000000

Gradients computed in Reciprocal space

---------------------------------------------------------------------------------


     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        1.9 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        2.0 secs

     total energy              =     -44.23241496 Ry
     estimated scf accuracy    <       0.69530568 Ry

     iteration #  2     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  4.35E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -44.23230208 Ry
     estimated scf accuracy    <       0.09873249 Ry

     iteration #  3     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.17E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -44.24234452 Ry
     estimated scf accuracy    <       0.00349362 Ry

     iteration #  4     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.18E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -44.24253372 Ry
     estimated scf accuracy    <       0.00006027 Ry

     iteration #  5     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.77E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -44.24255542 Ry
     estimated scf accuracy    <       0.00000547 Ry

     iteration #  6     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     End of self-consistent calculation

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

   -11.6901 -11.2205  -0.8773   1.7565   5.6301   5.6304   5.7856   5.7859
    11.9227  16.8497  16.8502  16.8847

     the Fermi energy is    10.0131 ev

!    total energy              =     -44.24255815 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry
     internal energy E=F+TS    =     -44.24255815 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =      -6.74785897 Ry
     hartree contribution      =      12.74798572 Ry
     xc contribution           =     -14.37023508 Ry
     ewald contribution        =     -35.87244982 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00003658   -0.00002112    0.00000000
     atom    2 type  1   force =    -0.00007196    0.00004155    0.00000000
     atom    3 type  1   force =    -0.00003658    0.00002112    0.00000000
     atom    4 type  1   force =     0.00007196   -0.00004155    0.00000000

     Total force =     0.000132     Total SCF correction =     0.000042
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=     -358.22
  -0.00267637  -0.00000031   0.00000000         -393.71       -0.05        0.00
  -0.00000031  -0.00267673   0.00000000           -0.05     -393.76        0.00
   0.00000000   0.00000000  -0.00195222            0.00        0.00     -287.18


     Writing output data file ./pwscf.save/
 
     init_run     :      1.77s CPU      1.80s WALL (       1 calls)
     electrons    :      0.64s CPU      0.68s WALL (       1 calls)
     forces       :      0.01s CPU      0.01s WALL (       1 calls)
     stress       :      0.13s CPU      0.14s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      1.71s CPU      1.73s WALL (       1 calls)
     hinit0       :      0.05s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.03s CPU      0.03s WALL (       6 calls)
     sum_band     :      0.02s CPU      0.02s WALL (       6 calls)
     v_of_rho     :      2.27s CPU      2.31s WALL (       7 calls)
     newd         :      0.02s CPU      0.02s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      13 calls)
     regterg      :      0.03s CPU      0.03s WALL (       6 calls)

     Called by *egterg:
     rdiaghg      :      0.00s CPU      0.01s WALL (      19 calls)
     h_psi        :      0.02s CPU      0.02s WALL (      20 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      20 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      13 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      20 calls)
     vloc_psi     :      0.02s CPU      0.02s WALL (      20 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      20 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      31 calls)
     fft          :      0.17s CPU      0.17s WALL (     476 calls)
     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
     fftw         :      0.02s CPU      0.02s WALL (     228 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       7 calls)
 
     Parallel routines
 
     PWSCF        :      2.68s CPU      2.79s WALL

 
   This run was terminated on:  12:47:44  25May2020            

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