
     Program PWSCF v.6.5 starts on 19Jun2020 at 19:47:38 

     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
     Fft bands division:     nmany     =       1
     Reading input from C.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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         109      52     17                25471     8148    1532
     Max         110      54     19                25518     8171    1541
     Sum         439     211     73               101987    32639    6147
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6625  a.u.
     unit-cell volume          =    1165.9566 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            1
     number of electrons       =        24.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation=  SLA  PW   PBE  PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   4.662502  celldm(2)=   0.000000  celldm(3)=  13.282950
     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  13.282950 )  

     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  0.075284 )  


     PseudoPot. # 1 for C  read from file:
     /home/giannozz/espresso/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     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    12.01060     C ( 1.00)

      6 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.7547131  )
         2           C   tau(   2) = (   0.0000000   0.0000000   3.7735654  )
         3           C   tau(   3) = (   0.0000000   0.0000000   2.2641392  )
         4           C   tau(   4) = (  -0.0000000   0.5773503   0.7547131  )
         5           C   tau(   5) = (  -0.0000000   0.5773503   3.7735654  )
         6           C   tau(   6) = (   0.5000000   0.2886751   2.2641392  )

     number of k points=     3  Gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2222222
        k(    2) = (   0.0000000   0.3849002   0.0000000), wk =   1.3333333
        k(    3) = (   0.3333333   0.5773503   0.0000000), wk =   0.4444444

     Dense  grid:   101987 G-vectors     FFT dimensions: (  25,  25, 360)

     Smooth grid:    32639 G-vectors     FFT dimensions: (  18,  18, 240)

     Estimated max dynamical RAM per process >      39.63 MB

     Estimated total dynamical RAM >     158.51 MB
 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
  The code is running with the 2D cutoff
  Please refer to:
  Sohier, T., Calandra, M., & Mauri, F. (2017), 
  Density functional perturbation theory for gated two-dimensional heterostructu
 res:
  Theoretical developments and application to flexural phonons in graphene.
  Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D

     Initial potential from superposition of free atoms

     starting charge   23.99968, renormalised to   24.00000

     negative rho (up, down):  1.944E-05 0.000E+00
     Starting wfcs are   24 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.7

     negative rho (up, down):  1.291E-05 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -68.16475502 Ry
     estimated scf accuracy    <       0.60805282 Ry

     iteration #  2     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.53E-03,  avg # of iterations =  5.7

     negative rho (up, down):  5.769E-05 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -68.04467159 Ry
     estimated scf accuracy    <       0.37105447 Ry

     iteration #  3     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  3.7

     negative rho (up, down):  4.685E-04 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -67.80842088 Ry
     estimated scf accuracy    <       5.31694345 Ry

     iteration #  4     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  5.0

     negative rho (up, down):  3.298E-04 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -68.13947869 Ry
     estimated scf accuracy    <       3.71809860 Ry

     iteration #  5     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  2.3

     negative rho (up, down):  1.962E-04 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -68.24575108 Ry
     estimated scf accuracy    <       0.63979592 Ry

     iteration #  6     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.281E-04 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -68.24525539 Ry
     estimated scf accuracy    <       0.49666201 Ry

     iteration #  7     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.120E-04 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -68.25289355 Ry
     estimated scf accuracy    <       0.61971420 Ry

     iteration #  8     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-03,  avg # of iterations =  1.0

     negative rho (up, down):  6.090E-05 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -68.25451364 Ry
     estimated scf accuracy    <       0.03622502 Ry

     iteration #  9     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-04,  avg # of iterations =  2.7

     negative rho (up, down):  6.312E-05 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -68.25670632 Ry
     estimated scf accuracy    <       0.07123130 Ry

     iteration # 10     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-04,  avg # of iterations =  1.0

     negative rho (up, down):  7.667E-05 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -68.25530087 Ry
     estimated scf accuracy    <       0.05487794 Ry

     iteration # 11     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.281E-05 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -68.25616997 Ry
     estimated scf accuracy    <       0.00587986 Ry

     iteration # 12     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-05,  avg # of iterations =  4.7

     negative rho (up, down):  3.189E-05 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -68.25611349 Ry
     estimated scf accuracy    <       0.00530212 Ry

     iteration # 13     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.068E-05 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -68.25615952 Ry
     estimated scf accuracy    <       0.00193715 Ry

     iteration # 14     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.07E-06,  avg # of iterations =  1.0

     negative rho (up, down):  2.971E-05 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -68.25616823 Ry
     estimated scf accuracy    <       0.00003300 Ry

     iteration # 15     ecut=    35.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.963E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4167 PWs)   bands (ev):

   -23.7446 -23.7011 -23.6540 -12.2164 -11.8406 -11.4259  -7.2865  -7.2865
    -7.2850  -7.2850  -7.2820  -7.2820  -0.8717  -0.6440   0.3650   1.0430

          k = 0.0000 0.3849 0.0000 (  4058 PWs)   bands (ev):

   -21.1592 -21.1234 -21.0844 -13.8619 -13.8448 -13.8252 -10.0234 -10.0179
   -10.0106  -9.1717  -8.8502  -8.5018   0.5021   0.6589   0.8411   2.5867

          k = 0.3333 0.5774 0.0000 (  4056 PWs)   bands (ev):

   -16.8220 -16.7965 -16.7958 -16.7955 -16.7927 -16.7690 -14.7737 -14.7733
   -14.7707  -4.4760  -4.2342  -4.2339  -4.2319  -4.2296  -3.9784   6.1712

     the Fermi energy is    -4.2323 ev

!    total energy              =     -68.25616850 Ry
     estimated scf accuracy    <       0.00000014 Ry
     smearing contrib. (-TS)   =      -0.00510333 Ry
     internal energy E=F+TS    =     -68.25106517 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =   -3408.94071569 Ry
     hartree contribution      =    1706.45368624 Ry
     xc contribution           =     -21.05321160 Ry
     ewald contribution        =    1655.28917588 Ry

     convergence has been achieved in  15 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00335511
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00338326
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000260
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00126982
     atom    5 type  1   force =     0.00000000    0.00000000    0.00127816
     atom    6 type  1   force =     0.00000000    0.00000000    0.00002240

     Total force =     0.005094     Total SCF correction =     0.000879
     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=        2.70
   0.00004064   0.00000000   0.00000000            5.98        0.00        0.00
   0.00000000   0.00004064   0.00000000            0.00        5.98        0.00
   0.00000000   0.00000000  -0.00002620            0.00        0.00       -3.85


     Writing output data file ./pwscf.save/
 
     init_run     :      0.14s CPU      0.19s WALL (       1 calls)
     electrons    :      2.00s CPU      2.14s WALL (       1 calls)
     forces       :      0.04s CPU      0.05s WALL (       1 calls)
     stress       :      0.15s CPU      0.15s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.02s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.95s CPU      1.03s WALL (      15 calls)
     sum_band     :      0.47s CPU      0.50s WALL (      15 calls)
     v_of_rho     :      0.31s CPU      0.34s WALL (      16 calls)
     newd         :      0.21s CPU      0.23s WALL (      16 calls)
     mix_rho      :      0.05s CPU      0.05s WALL (      15 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      99 calls)
     cegterg      :      0.88s CPU      0.95s WALL (      45 calls)

     Called by *egterg:
     cdiaghg      :      0.13s CPU      0.13s WALL (     155 calls)
     h_psi        :      0.70s CPU      0.76s WALL (     158 calls)
     s_psi        :      0.01s CPU      0.02s WALL (     158 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     110 calls)

     Called by h_psi:
     h_psi:calbec :      0.02s CPU      0.02s WALL (     158 calls)
     vloc_psi     :      0.66s CPU      0.72s WALL (     158 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     158 calls)

     General routines
     calbec       :      0.03s CPU      0.03s WALL (     218 calls)
     fft          :      0.21s CPU      0.25s WALL (     214 calls)
     ffts         :      0.01s CPU      0.01s WALL (      31 calls)
     fftw         :      0.74s CPU      0.81s WALL (    4176 calls)
     interpolate  :      0.02s CPU      0.02s WALL (      16 calls)
 
     Parallel routines
     fft_scatt_xy :      0.13s CPU      0.14s WALL (    4421 calls)
     fft_scatt_yz :      0.28s CPU      0.31s WALL (    4421 calls)
 
     PWSCF        :      2.35s CPU      2.57s WALL

 
   This run was terminated on:  19:47:40  19Jun2020            

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