
     Program PWSCF v.5.4.0 (svn rev. 12464) starts on  7Jun2016 at 18:34: 4 

     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

           HOST :    @host@
           ARCH :    x86_64
             CC :    cc
            CPP :    cpp
            F90 :    mpif90
            F77 :    gfortran
         DFLAGS :    -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
      BLAS LIBS :    /home/sponce/program/espresso/BLAS/blas.a
    LAPACK LIBS :    /home/sponce/program/espresso/lapack-3.2/lapack.a
       FFT LIBS :    
      MASS LIBS :    

     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
               file C_3.98148.UPF: wavefunction(s)  3d renormalized

     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         367     367    121                 4645     4645     893



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6425  a.u.
     unit-cell volume          =      73.2698 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         7.96
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   6.642450  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for C  read from file:
     ./C_3.98148.UPF
     MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        C              3.98    12.01078     C ( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    16  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (  -0.1666667   0.1666667  -0.1666667), wk =   0.0740741
        k(    3) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.0740741
        k(    4) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0370370
        k(    5) = (   0.0000000   0.3333333   0.0000000), wk =   0.0555556
        k(    6) = (  -0.1666667   0.5000000  -0.1666667), wk =   0.2222222
        k(    7) = (   0.6666667  -0.3333333   0.6666667), wk =   0.2222222
        k(    8) = (   0.5000000  -0.1666667   0.5000000), wk =   0.2222222
        k(    9) = (   0.3333333   0.0000000   0.3333333), wk =   0.1111111
        k(   10) = (   0.0000000   0.6666667   0.0000000), wk =   0.0555556
        k(   11) = (   0.8333333  -0.1666667   0.8333333), wk =   0.2222222
        k(   12) = (   0.6666667  -0.0000000   0.6666667), wk =   0.1111111
        k(   13) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0277778
        k(   14) = (   0.6666667  -0.3333333   1.0000000), wk =   0.2222222
        k(   15) = (   0.5000000  -0.1666667   0.8333333), wk =   0.2222222
        k(   16) = (  -0.3333333  -1.0000000   0.0000000), wk =   0.1111111

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.04 Mb     (     589,    4)
        NL pseudopotentials             0.07 Mb     (     589,    8)
        Each V/rho on FFT grid          0.21 Mb     (   13824)
        Each G-vector array             0.04 Mb     (    4645)
        G-vector shells                 0.00 Mb     (      92)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.14 Mb     (     589,   16)
        Each subspace H/S matrix        0.00 Mb     (      16,   16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (       8,    4)
        Arrays for rho mixing           1.69 Mb     (   13824,    8)

     Initial potential from superposition of free atoms

     starting charge    7.96289, renormalised to    7.96296
     Starting wfc are   18 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     6.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.62600744 Ry
     Harris-Foulkes estimate   =     -22.69660731 Ry
     estimated scf accuracy    <       0.13594375 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -22.63764049 Ry
     Harris-Foulkes estimate   =     -22.63826507 Ry
     estimated scf accuracy    <       0.00219796 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.4 secs

     total energy              =     -22.63796365 Ry
     Harris-Foulkes estimate   =     -22.63797723 Ry
     estimated scf accuracy    <       0.00007037 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.84E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -22.63797941 Ry
     Harris-Foulkes estimate   =     -22.63798031 Ry
     estimated scf accuracy    <       0.00000153 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  2.6

     total cpu time spent up to now is        0.6 secs

     total energy              =     -22.63798011 Ry
     Harris-Foulkes estimate   =     -22.63798014 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.41E-10,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.7 secs

     total energy              =     -22.63798013 Ry
     Harris-Foulkes estimate   =     -22.63798013 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-12,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0055  13.7986  13.7986  13.7986

          k =-0.1667 0.1667-0.1667 (   570 PWs)   bands (ev):

    -7.2109  10.0013  12.7371  12.7371

          k =-0.3333 0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.8750   4.2948  11.4013  11.4013

          k = 0.5000-0.5000 0.5000 (   580 PWs)   bands (ev):

    -1.8681   0.0421  10.9078  10.9078

          k = 0.0000 0.3333 0.0000 (   572 PWs)   bands (ev):

    -6.9471  11.1243  11.1243  11.6634

          k =-0.1667 0.5000-0.1667 (   579 PWs)   bands (ev):

    -5.1260   6.5064   9.8216  10.3647

          k = 0.6667-0.3333 0.6667 (   574 PWs)   bands (ev):

    -1.9861   1.5493   8.7466   9.6920

          k = 0.5000-0.1667 0.5000 (   575 PWs)   bands (ev):

    -3.1307   3.1041   8.0231  10.7369

          k = 0.3333 0.0000 0.3333 (   572 PWs)   bands (ev):

    -5.9022   8.0966   8.8413  12.3799

          k = 0.0000 0.6667 0.0000 (   576 PWs)   bands (ev):

    -3.8432   6.7389   8.2932   8.2932

          k = 0.8333-0.1667 0.8333 (   576 PWs)   bands (ev):

    -1.1568   3.6382   5.8664   7.9575

          k = 0.6667-0.0000 0.6667 (   572 PWs)   bands (ev):

    -0.2385   2.8459   4.0666   8.9456

          k = 0.0000-1.0000 0.0000 (   588 PWs)   bands (ev):

     1.0060   1.0060   7.2737   7.2737

          k = 0.6667-0.3333 1.0000 (   574 PWs)   bands (ev):

    -2.8636   5.1451   6.2581   8.8345

          k = 0.5000-0.1667 0.8333 (   574 PWs)   bands (ev):

    -0.0613   1.8684   5.8454   7.6333

          k =-0.3333-1.0000 0.0000 (   584 PWs)   bands (ev):

     1.6249   1.6249   5.6778   5.6778

     the Fermi energy is    12.9067 ev

!    total energy              =     -22.63798013 Ry
     Harris-Foulkes estimate   =     -22.63798013 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       8.32881611 Ry
     hartree contribution      =       1.83649038 Ry
     xc contribution           =      -7.09212311 Ry
     ewald contribution        =     -25.71114825 Ry
     smearing contrib. (-TS)   =      -0.00001526 Ry

     convergence has been achieved in   7 iterations

     Forces acting on atoms (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


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.56
   0.00000382   0.00000000   0.00000000          0.56      0.00      0.00
   0.00000000   0.00000382  -0.00000000          0.00      0.56     -0.00
   0.00000000  -0.00000000   0.00000382          0.00     -0.00      0.56


     Writing output data file diam.save

     init_run     :      0.34s CPU      0.18s WALL (       1 calls)
     electrons    :      1.17s CPU      0.59s WALL (       1 calls)
     forces       :      0.02s CPU      0.01s WALL (       1 calls)
     stress       :      0.07s CPU      0.04s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.24s CPU      0.12s WALL (       1 calls)
     potinit      :      0.01s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.93s CPU      0.47s WALL (       7 calls)
     sum_band     :      0.21s CPU      0.10s WALL (       7 calls)
     v_of_rho     :      0.02s CPU      0.01s WALL (       8 calls)
     mix_rho      :      0.01s CPU      0.00s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.02s WALL (     272 calls)
     cegterg      :      0.90s CPU      0.45s WALL (     112 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.00s CPU      0.50s WALL (     382 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     254 calls)
     cdiaghg      :      0.02s CPU      0.01s WALL (     366 calls)

     Called by h_psi:
     add_vuspsi   :      0.02s CPU      0.01s WALL (     382 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     462 calls)
     fft          :      0.02s CPU      0.01s WALL (      36 calls)
     fftw         :      1.10s CPU      0.50s WALL (    3544 calls)
     davcio       :      0.00s CPU      0.00s WALL (      16 calls)

     Parallel routines
     fft_scatter  :      0.02s CPU      0.03s WALL (    3580 calls)

     PWSCF        :     1.71s CPU         0.87s WALL


   This run was terminated on:  18:34: 5   7Jun2016            

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