
     Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:36:36 

     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
               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     941
 


     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:
     ../pp/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=   110  Methfessel-Paxton smearing, width (Ry)=  0.0200

     Number of k-points >= 100: set verbosity='high' to print them.

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

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.04 Mb     (     585,    4)
        NL pseudopotentials             0.07 Mb     (     585,    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     (     585,   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        2.4 secs

     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        3.8 secs

     total energy              =     -22.62638878 Ry
     Harris-Foulkes estimate   =     -22.69686674 Ry
     estimated scf accuracy    <       0.13572267 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -22.63799000 Ry
     Harris-Foulkes estimate   =     -22.63861065 Ry
     estimated scf accuracy    <       0.00218161 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        6.0 secs

     total energy              =     -22.63837045 Ry
     Harris-Foulkes estimate   =     -22.63838649 Ry
     estimated scf accuracy    <       0.00007433 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.33E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.2 secs

     total energy              =     -22.63838587 Ry
     Harris-Foulkes estimate   =     -22.63838759 Ry
     estimated scf accuracy    <       0.00000291 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is        8.5 secs

     total energy              =     -22.63838688 Ry
     Harris-Foulkes estimate   =     -22.63838691 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.87E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        9.8 secs

     total energy              =     -22.63838690 Ry
     Harris-Foulkes estimate   =     -22.63838691 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-12,  avg # of iterations =  3.4

     total cpu time spent up to now is       11.3 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    13.1961 ev

!    total energy              =     -22.63838690 Ry
     Harris-Foulkes estimate   =     -22.63838690 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       8.32933016 Ry
     hartree contribution      =       1.83496546 Ry
     xc contribution           =      -7.09158544 Ry
     ewald contribution        =     -25.71114825 Ry
     smearing contrib. (-TS)   =       0.00005116 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=   -0.15
  -0.00000103   0.00000000   0.00000000         -0.15      0.00      0.00
   0.00000000  -0.00000103  -0.00000000          0.00     -0.15     -0.00
   0.00000000  -0.00000000  -0.00000103          0.00     -0.00     -0.15


     Writing output data file diam.save
 
     init_run     :      1.70s CPU      2.09s WALL (       1 calls)
     electrons    :      8.72s CPU      8.86s WALL (       1 calls)
     forces       :      0.03s CPU      0.04s WALL (       1 calls)
     stress       :      0.20s CPU      0.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.64s CPU      1.89s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      7.42s CPU      7.54s WALL (       7 calls)
     sum_band     :      1.27s CPU      1.29s WALL (       7 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       8 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.23s CPU      0.21s WALL (    1870 calls)
     cegterg      :      7.20s CPU      7.33s WALL (     770 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      8.18s CPU      8.39s WALL (    2706 calls)
     g_psi        :      0.08s CPU      0.08s WALL (    1826 calls)
     cdiaghg      :      0.14s CPU      0.26s WALL (    2596 calls)

     Called by h_psi:
     add_vuspsi   :      0.08s CPU      0.08s WALL (    2706 calls)

     General routines
     calbec       :      0.11s CPU      0.14s WALL (    3256 calls)
     fft          :      0.01s CPU      0.06s WALL (      36 calls)
     fftw         :      8.55s CPU      8.77s WALL (   24964 calls)
     davcio       :      0.00s CPU      0.01s WALL (     110 calls)
 
     Parallel routines
     fft_scatter  :      0.30s CPU      0.35s WALL (   25000 calls)
 
     PWSCF        :    10.89s CPU        11.86s WALL

 
   This run was terminated on:  12:36:48  15Jul2015            

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