
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10:12 

     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: Metal-Slab-Metal
     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        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.4

     negative rho (up, down):  3.161E-04 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -22.76977141 Ry
     Harris-Foulkes estimate   =     -22.81807283 Ry
     estimated scf accuracy    <       0.08805116 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-03,  avg # of iterations =  3.9

     negative rho (up, down):  4.400E-04 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -22.79001306 Ry
     Harris-Foulkes estimate   =     -22.79142281 Ry
     estimated scf accuracy    <       0.00305886 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 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:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     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:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.82E-05,  avg # of iterations = 20.0

     negative rho (up, down):  6.040E-04 0.000E+00

     total cpu time spent up to now is        3.6 secs

     total energy              =     -22.79549162 Ry
     Harris-Foulkes estimate   =     -22.79567191 Ry
     estimated scf accuracy    <       0.00046594 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:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 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
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.82E-06,  avg # of iterations = 20.0

     negative rho (up, down):  6.154E-04 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =     -22.79566334 Ry
     Harris-Foulkes estimate   =     -22.79586040 Ry
     estimated scf accuracy    <       0.00037050 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 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
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  4.63E-06,  avg # of iterations = 18.1

     negative rho (up, down):  6.180E-04 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -22.79565873 Ry
     Harris-Foulkes estimate   =     -22.79569325 Ry
     estimated scf accuracy    <       0.00005173 Ry

     iteration #  6     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:  1 eigenvalues not converged
     c_bands:  3 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 =  6.47E-07,  avg # of iterations = 13.9

     negative rho (up, down):  6.246E-04 0.000E+00

     total cpu time spent up to now is        7.6 secs

     total energy              =     -22.79569535 Ry
     Harris-Foulkes estimate   =     -22.79569715 Ry
     estimated scf accuracy    <       0.00000557 Ry

     iteration #  7     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:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  6.96E-08,  avg # of iterations =  8.6

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

     total cpu time spent up to now is        8.4 secs

     total energy              =     -22.79569625 Ry
     Harris-Foulkes estimate   =     -22.79569769 Ry
     estimated scf accuracy    <       0.00000237 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     ethr =  2.96E-08,  avg # of iterations =  4.9

     negative rho (up, down):  6.325E-04 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =     -22.79569621 Ry
     Harris-Foulkes estimate   =     -22.79569649 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.59E-09,  avg # of iterations =  7.5

     negative rho (up, down):  6.326E-04 0.000E+00

     total cpu time spent up to now is        9.8 secs

     total energy              =     -22.79569659 Ry
     Harris-Foulkes estimate   =     -22.79569659 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.06E-10,  avg # of iterations =  5.5

     negative rho (up, down):  6.325E-04 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569660 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  5.06E-10,  avg # of iterations =  2.2

     negative rho (up, down):  6.333E-04 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =     -22.79569658 Ry
     Harris-Foulkes estimate   =     -22.79569661 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  4.85E-10,  avg # of iterations =  3.7

     negative rho (up, down):  6.329E-04 0.000E+00

     total cpu time spent up to now is       11.3 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569659 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.43E-10,  avg # of iterations =  1.4

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

     total cpu time spent up to now is       11.8 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569661 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 14     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-10,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       12.2 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569661 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 15     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-10,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       12.6 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569661 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 16     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-10,  avg # of iterations =  1.0

     negative rho (up, down):  6.325E-04 0.000E+00

     total cpu time spent up to now is       13.0 secs

     End of self-consistent calculation

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

   -22.8025 -11.4100  -8.1489  -8.1489  -1.1653  -0.2876  -0.1050   1.5813

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

   -22.6591 -11.2449  -8.7469  -8.4197  -0.9717  -0.0932   0.0922   1.8661

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

   -22.2306 -10.7546 -10.2268  -9.0615  -0.3918   0.4884   0.6846   1.5936

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

   -21.5234 -12.0930  -9.9575  -9.7832   0.5711   0.8029   1.1475   1.6645

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

   -20.5523 -14.0296 -10.3900  -8.9007  -0.9990   0.7384   1.9198   2.8116

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

   -19.3636 -15.8422 -10.7834  -7.7295  -2.6960   0.4687   3.6271   4.5097

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

   -18.4186 -17.0016 -10.9186  -7.0498  -3.5632   0.3749   5.6002   6.2697

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

   -22.3731 -10.9170  -9.6978  -8.9659  -0.5849   0.2952   0.4868   2.1445

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

   -21.8051 -11.2368 -10.2723  -9.7882   0.1872   1.0626   1.2754   1.4626

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

   -20.9652 -13.0640 -10.5340  -9.3395  -0.2152   1.3375   1.5710   2.2278

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

   -19.8778 -14.9120 -11.0718  -8.1957  -1.9612   1.2219   2.8711   3.7470

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

   -18.6610 -16.5351 -11.3506  -7.1289  -3.3652   1.0375   4.7371   5.5266

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

   -21.1040 -12.4732 -10.9058  -9.4883   0.1103   1.1490   2.0229   2.2606

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

   -20.1434 -13.9928 -11.8127  -8.4455  -1.4375   2.4831   2.9989   3.3340

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

   -18.9707 -15.6183 -12.3307  -7.2704  -2.9649   2.7214   4.1753   4.8639

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

   -18.0322 -16.7264 -12.4979  -6.5497  -3.8127   2.6256   5.7792   5.9758

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

   -19.0873 -14.9928 -13.0091  -7.3347  -2.7589   3.9759   4.6069   4.7066

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

   -17.9038 -16.1857 -13.6236  -6.1995  -3.9957   4.6251   5.1951   5.6854

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

   -16.8799 -16.8799 -14.2405  -5.0802  -5.0801   4.9806   5.9260   5.9275

     the Fermi energy is    -5.0798 ev

!    total energy              =     -22.79569660 Ry
     Harris-Foulkes estimate   =     -22.79569661 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -521.02076072 Ry
     hartree contribution      =     260.91035647 Ry
     xc contribution           =      -6.63697518 Ry
     ewald contribution        =     243.95190415 Ry
     smearing contrib. (-TS)   =      -0.00022131 Ry

     convergence has been achieved in  16 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=  -99.82
  -0.00101781   0.00000000   0.00000000       -149.72      0.00      0.00
   0.00000000  -0.00101781   0.00000000          0.00   -149.72      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     Writing output data file graphene_bc2.save

     init_run     :      0.39s CPU      0.45s WALL (       1 calls)
     electrons    :     10.60s CPU     12.56s WALL (       1 calls)
     forces       :      0.06s CPU      0.09s WALL (       1 calls)
     stress       :      0.14s CPU      0.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.27s CPU      0.31s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      9.32s CPU     10.99s WALL (      16 calls)
     sum_band     :      1.09s CPU      1.34s WALL (      16 calls)
     v_of_rho     :      0.06s CPU      0.09s WALL (      17 calls)
     newd         :      0.10s CPU      0.11s WALL (      17 calls)
     mix_rho      :      0.03s CPU      0.03s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.18s WALL (     665 calls)
     cegterg      :      9.17s CPU     10.79s WALL (     304 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     304 calls)
     addusdens    :      0.10s CPU      0.11s WALL (      16 calls)

     Called by *egterg:
     h_psi        :      7.65s CPU      9.33s WALL (    2568 calls)
     s_psi        :      0.18s CPU      0.17s WALL (    2568 calls)
     g_psi        :      0.03s CPU      0.04s WALL (    2245 calls)
     cdiaghg      :      0.42s CPU      0.44s WALL (    2549 calls)

     Called by h_psi:
     h_psi:pot    :      7.61s CPU      9.29s WALL (    2568 calls)
     h_psi:calbec :      0.22s CPU      0.23s WALL (    2568 calls)
     vloc_psi     :      7.19s CPU      8.85s WALL (    2568 calls)
     add_vuspsi   :      0.19s CPU      0.20s WALL (    2568 calls)

     General routines
     calbec       :      0.29s CPU      0.30s WALL (    2967 calls)
     fft          :      0.07s CPU      0.08s WALL (     107 calls)
     fftw         :      7.56s CPU      9.09s WALL (   22404 calls)
     davcio       :      0.00s CPU      0.00s WALL (      19 calls)

     Parallel routines
     fft_scatter  :      2.23s CPU      2.33s WALL (   22511 calls)

     PWSCF        :    11.25s CPU        13.40s WALL


   This run was terminated on:  23:10:25  21Aug2017            

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