
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10: 3 

     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);
          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 & OpenMP), running on       8 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     2
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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

     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          63      63     21                 4799     4799     899
     Max          64      64     22                 4814     4814     912
     Sum         253     253     85                19219    19219    3617



     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.0000  a.u.
     unit-cell volume          =     654.6195 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      36.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Vacuum
     grid points for fit at edges     =        4 


     celldm(1)=   4.999998  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   6.047126 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577351 -0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.165368 )  


     PseudoPot. # 1 for C  read from file:
     /Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
     MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
     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    12.01070     C ( 1.00)

     12 Sym. Ops. (no inversion) found
          (note: 12 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.0000000   0.5773503   0.0000000  )

     number of k points=    19  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0138889
        k(    2) = (   0.0000000   0.0962251   0.0000000), wk =   0.0833333
        k(    3) = (   0.0000000   0.1924502   0.0000000), wk =   0.0833333
        k(    4) = (   0.0000000   0.2886753   0.0000000), wk =   0.0833333
        k(    5) = (   0.0000000   0.3849004   0.0000000), wk =   0.0833333
        k(    6) = (   0.0000000   0.4811254   0.0000000), wk =   0.0833333
        k(    7) = (   0.0000000  -0.5773505   0.0000000), wk =   0.0416667
        k(    8) = (   0.0833333   0.1443376   0.0000000), wk =   0.0833333
        k(    9) = (   0.0833333   0.2405627   0.0000000), wk =   0.1666667
        k(   10) = (   0.0833333   0.3367878   0.0000000), wk =   0.1666667
        k(   11) = (   0.0833333   0.4330129   0.0000000), wk =   0.1666667
        k(   12) = (   0.0833333   0.5292380   0.0000000), wk =   0.1666667
        k(   13) = (   0.1666667   0.2886753   0.0000000), wk =   0.0833333
        k(   14) = (   0.1666667   0.3849004   0.0000000), wk =   0.1666667
        k(   15) = (   0.1666667   0.4811254   0.0000000), wk =   0.1666667
        k(   16) = (   0.1666667   0.5773505   0.0000000), wk =   0.0833333
        k(   17) = (   0.2500000   0.4330129   0.0000000), wk =   0.0833333
        k(   18) = (   0.2500000   0.5292380   0.0000000), wk =   0.1666667
        k(   19) = (   0.3333333   0.5773505   0.0000000), wk =   0.0277778

     Dense  grid:    19219 G-vectors     FFT dimensions: (  20,  20, 120)

     Estimated max dynamical RAM per process >       4.97MB

     Estimated total allocated dynamical RAM >      19.89MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000141

     starting charge    7.99993, renormalised to    8.00000

     negative rho (up, down):  1.408E-04 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.9

     negative rho (up, down):  3.711E-04 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -22.77508409 Ry
     Harris-Foulkes estimate   =     -22.82955555 Ry
     estimated scf accuracy    <       0.09638918 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-03,  avg # of iterations =  4.8

     negative rho (up, down):  4.938E-04 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -22.79204501 Ry
     Harris-Foulkes estimate   =     -22.79293334 Ry
     estimated scf accuracy    <       0.00238202 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.98E-05,  avg # of iterations = 19.7

     negative rho (up, down):  5.960E-04 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -22.79556238 Ry
     Harris-Foulkes estimate   =     -22.79585222 Ry
     estimated scf accuracy    <       0.00052022 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  6.50E-06,  avg # of iterations = 19.2

     negative rho (up, down):  6.176E-04 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -22.79566596 Ry
     Harris-Foulkes estimate   =     -22.79581647 Ry
     estimated scf accuracy    <       0.00025623 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.20E-06,  avg # of iterations = 14.6

     negative rho (up, down):  6.253E-04 0.000E+00

     total cpu time spent up to now is        5.6 secs

     total energy              =     -22.79568209 Ry
     Harris-Foulkes estimate   =     -22.79569321 Ry
     estimated scf accuracy    <       0.00001850 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.31E-07,  avg # of iterations =  9.4

     negative rho (up, down):  6.294E-04 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -22.79569641 Ry
     Harris-Foulkes estimate   =     -22.79569649 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.11E-08,  avg # of iterations =  5.8

     negative rho (up, down):  6.305E-04 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -22.79569676 Ry
     Harris-Foulkes estimate   =     -22.79569699 Ry
     estimated scf accuracy    <       0.00000077 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.66E-09,  avg # of iterations =  1.5

     negative rho (up, down):  6.327E-04 0.000E+00

     total cpu time spent up to now is        7.5 secs

     total energy              =     -22.79569649 Ry
     Harris-Foulkes estimate   =     -22.79569678 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-09,  avg # of iterations =  2.6

     negative rho (up, down):  6.328E-04 0.000E+00

     total cpu time spent up to now is        7.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2421 PWs)   bands (ev):

   -22.8032 -11.4104  -8.1499  -8.1499  -1.1649  -0.2871  -0.1047   1.8791

          k = 0.0000 0.0962 0.0000 (  2397 PWs)   bands (ev):

   -22.6598 -11.2452  -8.7478  -8.4207  -0.9713  -0.0925   0.0924   1.8750

          k = 0.0000 0.1925 0.0000 (  2378 PWs)   bands (ev):

   -22.2313 -10.7550 -10.2278  -9.0625  -0.3914   0.4887   0.6838   1.5929

          k = 0.0000 0.2887 0.0000 (  2364 PWs)   bands (ev):

   -21.5241 -12.0939  -9.9579  -9.7841   0.5714   0.8001   1.1468   1.4796

          k = 0.0000 0.3849 0.0000 (  2390 PWs)   bands (ev):

   -20.5531 -14.0305 -10.3910  -8.9011  -0.9995   0.7377   1.9187   2.8128

          k = 0.0000 0.4811 0.0000 (  2410 PWs)   bands (ev):

   -19.3644 -15.8430 -10.7843  -7.7299  -2.6964   0.4680   3.6266   4.5094

          k = 0.0000-0.5774 0.0000 (  2404 PWs)   bands (ev):

   -18.4194 -17.0024 -10.9196  -7.0502  -3.5636   0.3743   5.5976   5.7118

          k = 0.0833 0.1443 0.0000 (  2369 PWs)   bands (ev):

   -22.3738 -10.9174  -9.6988  -8.9669  -0.5846   0.2957   0.4870   2.1435

          k = 0.0833 0.2406 0.0000 (  2373 PWs)   bands (ev):

   -21.8059 -11.2377 -10.2727  -9.7891   0.1876   1.0629   1.2753   1.4620

          k = 0.0833 0.3368 0.0000 (  2390 PWs)   bands (ev):

   -20.9659 -13.0649 -10.5349  -9.3399  -0.2157   1.3365   1.5702   2.2341

          k = 0.0833 0.4330 0.0000 (  2388 PWs)   bands (ev):

   -19.8786 -14.9128 -11.0727  -8.1961  -1.9617   1.2212   2.8696   3.7424

          k = 0.0833 0.5292 0.0000 (  2393 PWs)   bands (ev):

   -18.6618 -16.5359 -11.3515  -7.1293  -3.3656   1.0368   4.7370   5.5262

          k = 0.1667 0.2887 0.0000 (  2393 PWs)   bands (ev):

   -21.1047 -12.4741 -10.9067  -9.4887   0.1098   1.1494   2.0233   2.2615

          k = 0.1667 0.3849 0.0000 (  2386 PWs)   bands (ev):

   -20.1442 -13.9937 -11.8136  -8.4460  -1.4379   2.4835   2.9983   3.3318

          k = 0.1667 0.4811 0.0000 (  2383 PWs)   bands (ev):

   -18.9715 -15.6192 -12.3316  -7.2709  -2.9653   2.7207   4.1759   4.8643

          k = 0.1667 0.5774 0.0000 (  2390 PWs)   bands (ev):

   -18.0330 -16.7272 -12.4988  -6.5501  -3.8131   2.6250   5.9755   6.1949

          k = 0.2500 0.4330 0.0000 (  2385 PWs)   bands (ev):

   -19.0880 -14.9937 -13.0099  -7.3351  -2.7594   3.9763   4.6084   4.7058

          k = 0.2500 0.5292 0.0000 (  2393 PWs)   bands (ev):

   -17.9046 -16.1865 -13.6244  -6.2000  -3.9961   4.6242   5.1954   5.6859

          k = 0.3333 0.5774 0.0000 (  2379 PWs)   bands (ev):

   -16.8807 -16.8807 -14.2413  -5.0806  -5.0806   4.9807   5.9253   5.9254

     the Fermi energy is    -5.0803 ev

!    total energy              =     -22.79569659 Ry
     Harris-Foulkes estimate   =     -22.79569659 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      40.55537484 Ry
     hartree contribution      =     -19.87774051 Ry
     xc contribution           =      -6.63697542 Ry
     ewald contribution        =     -36.83613420 Ry
     smearing contrib. (-TS)   =      -0.00022131 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    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -99.80
  -0.00101760   0.00000000   0.00000000       -149.69      0.00      0.00
   0.00000000  -0.00101760   0.00000000          0.00   -149.69      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     Writing output data file graphene_bc1.save

     init_run     :      0.23s CPU      0.25s WALL (       1 calls)
     electrons    :      6.45s CPU      7.67s WALL (       1 calls)
     forces       :      0.05s CPU      0.08s WALL (       1 calls)
     stress       :      0.15s CPU      0.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.13s CPU      0.15s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.75s CPU      6.79s WALL (       9 calls)
     sum_band     :      0.60s CPU      0.75s WALL (       9 calls)
     v_of_rho     :      0.03s CPU      0.05s WALL (      10 calls)
     newd         :      0.05s CPU      0.06s WALL (      10 calls)
     mix_rho      :      0.01s CPU      0.02s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.10s WALL (     399 calls)
     cegterg      :      5.67s CPU      6.68s WALL (     171 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     171 calls)
     addusdens    :      0.05s CPU      0.06s WALL (       9 calls)

     Called by *egterg:
     h_psi        :      4.58s CPU      5.65s WALL (    1796 calls)
     s_psi        :      0.11s CPU      0.09s WALL (    1796 calls)
     g_psi        :      0.02s CPU      0.02s WALL (    1606 calls)
     cdiaghg      :      0.30s CPU      0.32s WALL (    1777 calls)

     Called by h_psi:
     h_psi:pot    :      4.56s CPU      5.62s WALL (    1796 calls)
     h_psi:calbec :      0.14s CPU      0.14s WALL (    1796 calls)
     vloc_psi     :      4.30s CPU      5.35s WALL (    1796 calls)
     add_vuspsi   :      0.12s CPU      0.12s WALL (    1796 calls)

     General routines
     calbec       :      0.18s CPU      0.19s WALL (    2062 calls)
     fft          :      0.04s CPU      0.05s WALL (      65 calls)
     fftw         :      4.48s CPU      5.47s WALL (   13678 calls)
     davcio       :      0.00s CPU      0.00s WALL (      19 calls)

     Parallel routines
     fft_scatter  :      1.31s CPU      1.34s WALL (   13743 calls)

     PWSCF        :     6.93s CPU         8.29s WALL


   This run was terminated on:  23:10:11  21Aug2017            

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