
     Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:28 

     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/Ch_PBE_TM_2pj.UPF
     MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264
     Pseudo is Norm-conserving, Zval =  5.0
     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            5.00    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

     total cpu time spent up to now is        1.7 secs

     total energy              =     -99.93752086 Ry
     Harris-Foulkes estimate   =    -100.21970022 Ry
     estimated scf accuracy    <       0.75227567 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.35E-03,  avg # of iterations =  2.3

     total cpu time spent up to now is        2.3 secs

     total energy              =    -100.04138855 Ry
     Harris-Foulkes estimate   =    -100.04533044 Ry
     estimated scf accuracy    <       0.06857381 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-04,  avg # of iterations =  1.9

     total cpu time spent up to now is        2.8 secs

     total energy              =    -100.04698824 Ry
     Harris-Foulkes estimate   =    -100.04607844 Ry
     estimated scf accuracy    <       0.02488453 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.78E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        3.3 secs

     total energy              =    -100.04828907 Ry
     Harris-Foulkes estimate   =    -100.04857334 Ry
     estimated scf accuracy    <       0.00175062 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.47E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.9 secs

     total energy              =    -100.04855117 Ry
     Harris-Foulkes estimate   =    -100.04858640 Ry
     estimated scf accuracy    <       0.00012165 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.80E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.6 secs

     total energy              =    -100.04856923 Ry
     Harris-Foulkes estimate   =    -100.04860735 Ry
     estimated scf accuracy    <       0.00007798 Ry

     iteration #  7     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.44E-07,  avg # of iterations =  2.8

     total cpu time spent up to now is        5.3 secs

     total energy              =    -100.04858725 Ry
     Harris-Foulkes estimate   =    -100.04858773 Ry
     estimated scf accuracy    <       0.00000156 Ry

     iteration #  8     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.88E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        5.9 secs

     End of self-consistent calculation

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

    -8.4834  -1.3555   0.2837   0.2837   0.2837   0.9210   0.9210   5.9460
     5.9460   5.9460   7.2756   7.2756   7.2756  12.7945  12.7945  12.7945

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

    -7.9437  -3.4878  -0.2411   0.6087   0.6087   1.2684   4.1018   5.4120
     5.4596   5.4596   6.2903   7.3879   7.3879  11.2390  11.2390  11.5376

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

    -6.7820  -5.6078   0.0651   1.0175   1.0175   1.7264   4.1128   4.6680
     4.6680   5.2878   8.2614   8.3443   8.3443   8.6863   9.4677   9.4677

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

    -7.4149  -3.3704  -2.4788   0.0672   1.2217   3.1916   3.9498   4.2123
     5.8076   6.1457   6.4403   7.5819   7.7769   9.1054   9.8663  12.1179

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

    -6.3100  -5.0558  -1.9276  -0.9709   2.3492   2.5016   3.7381   4.5702
     6.1577   6.4945   6.8626   7.4094   7.9772   8.0399  10.1618  10.1876

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

    -5.4696  -3.5575  -3.5575  -3.3081   3.3506   3.9440   4.2294   4.2294
     5.5510   5.7061   5.7061   5.9382   9.2578   9.2578  10.5135  10.5630

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

    -6.8996  -3.2399  -2.0091  -2.0091   2.0579   2.3345   2.3345   4.9454
     6.6345   6.6345   6.7478   7.7072   7.7072   8.6914  11.2547  11.2547

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

    -5.8643  -4.5138  -2.1049  -1.1874   0.7614   0.7945   3.5100   4.2309
     5.9890   7.2946   7.6555   7.7686   9.3374   9.8610  10.0227  10.0386

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

    -5.1217  -3.0655  -3.0655  -2.8548   0.8654   1.6490   1.6490   2.0977
     7.1789   8.0322   8.0322   9.0416   9.7076   9.7076  10.6210  10.6620

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

    -4.6484  -2.1719  -2.1719  -2.1719  -0.2011  -0.2011  -0.2011   0.1084
     8.7463   8.7463   8.7463  10.7293  10.7293  10.7293  10.7579  10.7579

     highest occupied level (ev):    12.7945

!    total energy              =    -100.04858749 Ry
     Harris-Foulkes estimate   =    -100.04858761 Ry
     estimated scf accuracy    <       0.00000033 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      28.81010897 Ry
     hartree contribution      =       9.10063243 Ry
     xc contribution           =     -28.84747445 Ry
     ewald contribution        =    -109.11185443 Ry

     convergence has been achieved in   8 iterations

     Writing output data file diamondh.save

     init_run     :      1.10s CPU      1.11s WALL (       1 calls)
     electrons    :      4.65s CPU      4.69s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.87s CPU      0.88s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.93s CPU      3.95s WALL (       8 calls)
     sum_band     :      0.58s CPU      0.58s WALL (       8 calls)
     v_of_rho     :      0.13s CPU      0.14s WALL (       9 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     170 calls)
     cegterg      :      3.90s CPU      3.92s WALL (      80 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      3.24s CPU      3.25s WALL (     278 calls)
     g_psi        :      0.05s CPU      0.05s WALL (     188 calls)
     cdiaghg      :      0.17s CPU      0.17s WALL (     268 calls)

     Called by h_psi:
     add_vuspsi   :      0.08s CPU      0.08s WALL (     278 calls)

     General routines
     calbec       :      0.09s CPU      0.09s WALL (     278 calls)
     fft          :      0.06s CPU      0.06s WALL (      98 calls)
     fftw         :      3.19s CPU      3.21s WALL (    9106 calls)
     davcio       :      0.01s CPU      0.01s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.20s CPU      0.21s WALL (    9204 calls)

     PWSCF        :     5.86s CPU         5.96s WALL


   This run was terminated on:  16:32:34  20Aug2015            

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