
     Program PWSCF v.6.5 starts on  9Apr2020 at 16:53:21 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     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.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         121     121     43                  893      893     181
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     Exchange-correlation=  SLA  PZ   NOGX NOGC
                           (   1   1   0   0   0   0   0)

     celldm(1)=   6.640000  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:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     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              4.00    12.01078     C ( 1.00)

     No symmetry found



   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=     5
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.4000000
        k(    2) = (  -0.5000000   0.5000000   0.5000000), wk =   0.4000000
        k(    3) = (  -0.2000000   0.4000000   0.0000000), wk =   0.4000000
        k(    4) = (   0.8000000   0.6000000   0.2000000), wk =   0.4000000
        k(    5) = (   0.3000000  -0.1000000  -0.5000000), wk =   0.4000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.55 MB

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

     Starting wfcs are   18 randomized atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-12,  avg # of iterations = 18.4

     total cpu time spent up to now is        0.3 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -8.0860  14.5913  14.5913  14.5913  21.1053  21.1053  21.1053  27.9252
    33.4232  41.1368  41.1368  42.0957

          k =-0.5000 0.5000 0.5000 (   108 PWs)   bands (ev):

    -1.9534   0.4090  12.1030  12.1030  23.3597  23.6479  23.6479  31.2485
    37.7491  40.4997  41.8216  41.8216

          k =-0.2000 0.4000 0.0000 (   114 PWs)   bands (ev):

    -6.1846   9.4596  10.1142  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k = 0.8000 0.6000 0.2000 (   109 PWs)   bands (ev):

    -0.6653   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 0.3000-0.1000-0.5000 (   109 PWs)   bands (ev):

    -4.7787   6.4465   9.2899  11.9410  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9922  40.9972  45.5423

     highest occupied, lowest unoccupied level (ev):    14.5913   21.1053

     Writing output data file ./diam.save/
 
     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.14s CPU      0.14s 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)
     hinit0       :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.14s CPU      0.14s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (       5 calls)
     cegterg      :      0.12s CPU      0.13s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     cdiaghg      :      0.02s CPU      0.03s WALL (      97 calls)
     h_psi        :      0.10s CPU      0.10s WALL (     103 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      92 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (     103 calls)
     vloc_psi     :      0.09s CPU      0.09s WALL (     103 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     103 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     103 calls)
     fft          :      0.00s CPU      0.00s WALL (       3 calls)
     fftw         :      0.08s CPU      0.08s WALL (    1610 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)
 
     Parallel routines
 
     PWSCF        :      0.28s CPU      0.29s WALL

 
   This run was terminated on:  16:53:21   9Apr2020            

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