
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10:25 

     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-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 =  5.6

     negative rho (up, down):  3.083E-04 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -22.76797663 Ry
     Harris-Foulkes estimate   =     -22.81493051 Ry
     estimated scf accuracy    <       0.08608444 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     ethr =  1.08E-03,  avg # of iterations =  5.2

     negative rho (up, down):  4.323E-04 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -22.78972365 Ry
     Harris-Foulkes estimate   =     -22.79118606 Ry
     estimated scf accuracy    <       0.00315754 Ry

     iteration #  3     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:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 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:  3 eigenvalues not converged
     c_bands:  1 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
     ethr =  3.95E-05,  avg # of iterations = 19.3

     negative rho (up, down):  5.979E-04 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -22.79544633 Ry
     Harris-Foulkes estimate   =     -22.79558284 Ry
     estimated scf accuracy    <       0.00037736 Ry

     iteration #  4     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:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 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:  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:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  4.72E-06,  avg # of iterations = 20.0

     negative rho (up, down):  6.140E-04 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -22.79565458 Ry
     Harris-Foulkes estimate   =     -22.79577992 Ry
     estimated scf accuracy    <       0.00020662 Ry

     iteration #  5     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:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 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:  2 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
     ethr =  2.58E-06,  avg # of iterations = 19.5

     negative rho (up, down):  6.206E-04 0.000E+00

     total cpu time spent up to now is        6.8 secs

     total energy              =     -22.79567361 Ry
     Harris-Foulkes estimate   =     -22.79568162 Ry
     estimated scf accuracy    <       0.00001145 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:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 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:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.43E-07,  avg # of iterations = 16.2

     negative rho (up, down):  6.251E-04 0.000E+00

     total cpu time spent up to now is        8.1 secs

     total energy              =     -22.79569643 Ry
     Harris-Foulkes estimate   =     -22.79569967 Ry
     estimated scf accuracy    <       0.00000780 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:  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
     ethr =  9.75E-08,  avg # of iterations = 11.8

     negative rho (up, down):  6.351E-04 0.000E+00

     total cpu time spent up to now is        8.9 secs

     total energy              =     -22.79569508 Ry
     Harris-Foulkes estimate   =     -22.79569702 Ry
     estimated scf accuracy    <       0.00000240 Ry

     iteration #  8     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
     ethr =  3.00E-08,  avg # of iterations =  8.5

     negative rho (up, down):  6.323E-04 0.000E+00

     total cpu time spent up to now is        9.7 secs

     total energy              =     -22.79569634 Ry
     Harris-Foulkes estimate   =     -22.79569710 Ry
     estimated scf accuracy    <       0.00000162 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
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.03E-08,  avg # of iterations =  5.1

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

     total cpu time spent up to now is       10.3 secs

     total energy              =     -22.79569636 Ry
     Harris-Foulkes estimate   =     -22.79569649 Ry
     estimated scf accuracy    <       0.00000016 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 =  2.04E-09,  avg # of iterations =  7.3

     negative rho (up, down):  6.323E-04 0.000E+00

     total cpu time spent up to now is       11.1 secs

     total energy              =     -22.79569661 Ry
     Harris-Foulkes estimate   =     -22.79569665 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.81E-09,  avg # of iterations =  3.0

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

     total cpu time spent up to now is       11.6 secs

     total energy              =     -22.79569658 Ry
     Harris-Foulkes estimate   =     -22.79569662 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.40E-10,  avg # of iterations =  3.1

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

     total cpu time spent up to now is       12.2 secs

     End of self-consistent calculation

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

   -22.8026 -11.4099  -8.1492  -8.1492  -1.1648  -0.2873  -0.1049   1.5812

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

   -22.6591 -11.2447  -8.7471  -8.4199  -0.9712  -0.0927   0.0926   1.8748

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

   -22.2306 -10.7545 -10.2270  -9.0618  -0.3913   0.4886   0.6843   1.5937

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

   -21.5235 -12.0931  -9.9574  -9.7834   0.5719   0.8007   1.1476   1.4817

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

   -20.5524 -14.0298 -10.3903  -8.9006  -0.9990   0.7384   1.9188   2.8137

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

   -19.3637 -15.8423 -10.7836  -7.7294  -2.6956   0.4687   3.6267   4.5125

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

   -18.4188 -17.0017 -10.9188  -7.0497  -3.5631   0.3749   5.6016   6.2692

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

   -22.3731 -10.9169  -9.6981  -8.9662  -0.5844   0.2954   0.4869   2.1463

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

   -21.8052 -11.2370 -10.2722  -9.7884   0.1877   1.0630   1.2789   1.4630

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

   -20.9653 -13.0642 -10.5342  -9.3394  -0.2151   1.3367   1.5708   2.2284

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

   -19.8779 -14.9122 -11.0720  -8.1955  -1.9611   1.2219   2.8707   3.7411

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

   -18.6611 -16.5352 -11.3508  -7.1288  -3.3650   1.0374   4.7372   5.5283

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

   -21.1041 -12.4734 -10.9060  -9.4881   0.1104   1.1497   2.0240   2.2605

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

   -20.1435 -13.9930 -11.8129  -8.4454  -1.4374   2.4836   2.9989   3.3315

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

   -18.9709 -15.6185 -12.3309  -7.2703  -2.9648   2.7213   4.1759   4.8646

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

   -18.0323 -16.7265 -12.4981  -6.5496  -3.8126   2.6257   5.7838   5.9763

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

   -19.0874 -14.9930 -13.0092  -7.3346  -2.7588   3.9765   4.6103   4.7065

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

   -17.9039 -16.1858 -13.6237  -6.1995  -3.9955   4.6249   5.1955   5.6858

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

   -16.8801 -16.8800 -14.2406  -5.0801  -5.0801   4.9809   5.9261   5.9267

     the Fermi energy is    -5.0798 ev

!    total energy              =     -22.79569660 Ry
     Harris-Foulkes estimate   =     -22.79569660 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1082.59684754 Ry
     hartree contribution      =     541.69841202 Ry
     xc contribution           =      -6.63698227 Ry
     ewald contribution        =     524.73994249 Ry
     smearing contrib. (-TS)   =      -0.00022132 Ry

     convergence has been achieved in  12 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=  -99.81
  -0.00101771   0.00000000   0.00000000       -149.71      0.00      0.00
   0.00000000  -0.00101771   0.00000000          0.00   -149.71      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     Writing output data file graphene_bc3.save

     init_run     :      0.28s CPU      0.48s WALL (       1 calls)
     electrons    :      9.75s CPU     11.65s WALL (       1 calls)
     forces       :      0.05s CPU      0.08s WALL (       1 calls)
     stress       :      0.14s CPU      0.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.18s CPU      0.35s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      8.82s CPU     10.48s WALL (      12 calls)
     sum_band     :      0.80s CPU      1.01s WALL (      12 calls)
     v_of_rho     :      0.04s CPU      0.07s WALL (      13 calls)
     newd         :      0.07s CPU      0.08s WALL (      13 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.13s WALL (     513 calls)
     cegterg      :      8.70s CPU     10.33s WALL (     228 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     228 calls)
     addusdens    :      0.07s CPU      0.08s WALL (      12 calls)

     Called by *egterg:
     h_psi        :      7.02s CPU      8.89s WALL (    2612 calls)
     s_psi        :      0.17s CPU      0.14s WALL (    2612 calls)
     g_psi        :      0.03s CPU      0.04s WALL (    2365 calls)
     cdiaghg      :      0.45s CPU      0.48s WALL (    2593 calls)

     Called by h_psi:
     h_psi:pot    :      6.99s CPU      8.85s WALL (    2612 calls)
     h_psi:calbec :      0.21s CPU      0.23s WALL (    2612 calls)
     vloc_psi     :      6.59s CPU      8.42s WALL (    2612 calls)
     add_vuspsi   :      0.18s CPU      0.18s WALL (    2612 calls)

     General routines
     calbec       :      0.26s CPU      0.27s WALL (    2935 calls)
     fft          :      0.05s CPU      0.05s WALL (      83 calls)
     fftw         :      6.80s CPU      8.49s WALL (   20520 calls)
     davcio       :      0.00s CPU      0.00s WALL (      19 calls)

     Parallel routines
     fft_scatter  :      2.05s CPU      2.16s WALL (   20603 calls)

     PWSCF        :    10.28s CPU        12.51s WALL


   This run was terminated on:  23:10:38  21Aug2017            

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