
     Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:38:24 

     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

     Atomic positions and unit cell read from directory:
     ./diam.save/
 
               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    127                 4645     4645     965
 


     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
     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=   216  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     (     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)

     The potential is recalculated from file :
     ./diam.save/charge-density.dat

     Starting wfc are   18 randomized atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.26E-12,  avg # of iterations = 10.8

     total cpu time spent up to now is       12.6 secs

     End of band structure calculation

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

     the Fermi energy is    12.9037 ev

     Writing output data file diam.save
 
     init_run     :      0.07s CPU      0.07s WALL (       1 calls)
     electrons    :     11.38s CPU     12.07s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :     11.38s CPU     12.07s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.02s WALL (     216 calls)
     cegterg      :      8.15s CPU      8.62s WALL (     216 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     10.31s CPU     10.94s WALL (    2761 calls)
     g_psi        :      0.13s CPU      0.12s WALL (    2329 calls)
     cdiaghg      :      0.21s CPU      0.21s WALL (    2545 calls)

     Called by h_psi:
     add_vuspsi   :      0.09s CPU      0.10s WALL (    2761 calls)

     General routines
     calbec       :      0.10s CPU      0.10s WALL (    2761 calls)
     fft          :      0.00s CPU      0.00s WALL (       3 calls)
     fftw         :      9.49s CPU     10.12s WALL (   27280 calls)
     davcio       :      0.00s CPU      0.01s WALL (     216 calls)
 
     Parallel routines
     fft_scatter  :      0.36s CPU      0.51s WALL (   27283 calls)
 
     PWSCF        :    12.14s CPU        12.98s WALL

 
   This run was terminated on:  12:38:37  15Jul2015            

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