
     Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:31:48 

     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), running on     1 processors
     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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         577     577    185                10443    10443    1863



     bravais-lattice index     =            1
     lattice parameter (alat)  =       6.7403  a.u.
     unit-cell volume          =     306.2169 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            2
     number of electrons       =        32.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   6.740256  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) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for C  read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
     MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1073 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 for C  read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
     MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1073 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        C_h            4.00    12.00000     C ( 1.00)
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C_h tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.0000000   0.5000000   0.5000000  )
         3           C   tau(   3) = (   0.5000000   0.0000000   0.5000000  )
         4           C   tau(   4) = (   0.5000000   0.5000000   0.0000000  )
         5           C   tau(   5) = (   0.7500000   0.7500000   0.2500000  )
         6           C   tau(   6) = (   0.7500000   0.2500000   0.7500000  )
         7           C   tau(   7) = (   0.2500000   0.7500000   0.7500000  )
         8           C   tau(   8) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (   0.0000000   0.0000000   0.2500000), wk =   0.1875000
        k(    3) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0937500
        k(    4) = (   0.0000000   0.2500000   0.2500000), wk =   0.3750000
        k(    5) = (   0.0000000   0.2500000  -0.5000000), wk =   0.3750000
        k(    6) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0937500
        k(    7) = (   0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    8) = (   0.2500000   0.2500000  -0.5000000), wk =   0.3750000
        k(    9) = (   0.2500000  -0.5000000  -0.5000000), wk =   0.1875000
        k(   10) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0312500

     Dense  grid:    10443 G-vectors     FFT dimensions: (  27,  27,  27)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.33 Mb     (    1357,   16)
        NL pseudopotentials             0.17 Mb     (    1357,    8)
        Each V/rho on FFT grid          0.30 Mb     (   19683)
        Each G-vector array             0.08 Mb     (   10443)
        G-vector shells                 0.00 Mb     (     156)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.33 Mb     (    1357,   64)
        Each subspace H/S matrix        0.06 Mb     (      64,   64)
        Each <psi_i|beta_j> matrix      0.00 Mb     (       8,   16)
        Arrays for rho mixing           2.40 Mb     (   19683,    8)

     Initial potential from superposition of free atoms

     starting charge   27.99999, renormalised to   32.00000
     Starting wfc are   64 randomized atomic wfcs

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.54E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -91.08181532 Ry
     Harris-Foulkes estimate   =     -91.09617800 Ry
     estimated scf accuracy    <       0.14656241 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.58E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -91.07556417 Ry
     Harris-Foulkes estimate   =     -91.08297420 Ry
     estimated scf accuracy    <       0.06455210 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -91.07918102 Ry
     Harris-Foulkes estimate   =     -91.07920345 Ry
     estimated scf accuracy    <       0.00076207 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.38E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is        3.7 secs

     total energy              =     -91.07933502 Ry
     Harris-Foulkes estimate   =     -91.07937927 Ry
     estimated scf accuracy    <       0.00012681 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.96E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -91.07935084 Ry
     Harris-Foulkes estimate   =     -91.07935139 Ry
     estimated scf accuracy    <       0.00000299 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.33E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.9 secs

     total energy              =     -91.07935096 Ry
     Harris-Foulkes estimate   =     -91.07935127 Ry
     estimated scf accuracy    <       0.00000128 Ry

     iteration #  7     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.99E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1357 PWs)   bands (ev):

    -8.1123   0.6215   0.6218   0.6218   0.6219   0.6219   0.6219   7.0441
     7.0441   7.0441   7.0442   7.0442   7.0442  13.3353  13.3353  13.3353

          k = 0.0000 0.0000 0.2500 (  1298 PWs)   bands (ev):

    -7.5334  -3.0369   0.9667   0.9668   0.9670   0.9670   4.8031   6.0510
     6.0511   6.0511   6.0511   7.6136   7.6136  11.6220  11.6220  12.0464

          k = 0.0000 0.0000-0.5000 (  1278 PWs)   bands (ev):

    -5.8160  -5.8160   1.4200   1.4201   1.4203   1.4203   5.0469   5.0469
     5.0469   5.0470   8.8778   8.8781   9.2428   9.2428   9.2432   9.2432

          k = 0.0000 0.2500 0.2500 (  1298 PWs)   bands (ev):

    -6.9586  -2.5270  -2.5270   0.4171   1.6592   4.0525   4.3755   4.3756
     6.3761   6.3762   7.4158   7.4160   7.9878   9.3992  10.1123  12.6023

          k = 0.0000 0.2500-0.5000 (  1304 PWs)   bands (ev):

    -5.2582  -5.2582  -1.1221  -1.1220   2.9838   2.9839   4.5050   4.5051
     6.8659   6.8661   7.8648   7.8650   7.8847   7.8847  10.4687  10.4690

          k = 0.0000-0.5000-0.5000 (  1308 PWs)   bands (ev):

    -3.6249  -3.6249  -3.6249  -3.6249   4.6816   4.6818   4.6818   4.6819
     5.7681   5.7681   5.7681   5.7684  10.3326  10.3326  10.3329  10.3332

          k = 0.2500 0.2500 0.2500 (  1304 PWs)   bands (ev):

    -6.3890  -2.0667  -2.0666  -2.0666   2.6001   2.6001   2.6001   6.6296
     6.6299   6.6299   6.7873   8.4734   8.4734   8.4735  11.6086  11.6086

          k = 0.2500 0.2500-0.5000 (  1324 PWs)   bands (ev):

    -4.7105  -4.7105  -1.3011  -1.3010   1.0195   1.0196   4.2687   4.2688
     7.0528   7.0531   8.6642   8.6643   9.8230   9.8234  10.1602  10.1604

          k = 0.2500-0.5000-0.5000 (  1312 PWs)   bands (ev):

    -3.1432  -3.1432  -3.1432  -3.1432   1.8371   1.8372   1.8372   1.8373
     8.7804   8.7806   8.7806   8.7809  10.4375  10.4375  10.4378  10.4381

          k =-0.5000-0.5000-0.5000 (  1328 PWs)   bands (ev):

    -2.3143  -2.3143  -2.3143  -2.3143   0.0097   0.0098   0.0098   0.0098
    10.5413  10.5413  10.5413  10.5418  10.5418  10.5418  10.5421  10.5421

     highest occupied level (ev):    13.3353

!    total energy              =     -91.07935097 Ry
     Harris-Foulkes estimate   =     -91.07935101 Ry
     estimated scf accuracy    <       0.00000009 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      31.91597923 Ry
     hartree contribution      =       7.78190310 Ry
     xc contribution           =     -28.47990963 Ry
     ewald contribution        =    -102.29732367 Ry

     convergence has been achieved in   7 iterations

     Writing output data file diamond.save

     init_run     :      1.10s CPU      1.11s WALL (       1 calls)
     electrons    :      4.09s CPU      4.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.88s CPU      0.88s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.40s CPU      3.42s WALL (       8 calls)
     sum_band     :      0.57s CPU      0.57s WALL (       8 calls)
     v_of_rho     :      0.12s CPU      0.12s WALL (       8 calls)
     mix_rho      :      0.01s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     170 calls)
     cegterg      :      3.36s CPU      3.38s WALL (      80 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      2.95s CPU      2.96s WALL (     221 calls)
     g_psi        :      0.04s CPU      0.04s WALL (     131 calls)
     cdiaghg      :      0.12s CPU      0.12s WALL (     201 calls)

     Called by h_psi:
     add_vuspsi   :      0.08s CPU      0.08s WALL (     221 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (     221 calls)
     fft          :      0.05s CPU      0.05s WALL (      89 calls)
     fftw         :      2.93s CPU      2.94s WALL (    8476 calls)
     davcio       :      0.01s CPU      0.01s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.19s CPU      0.19s WALL (    8565 calls)

     PWSCF        :     5.30s CPU         5.38s WALL


   This run was terminated on:  16:31:53  20Aug2015            

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