
     Program PWSCF v.6.5 starts on  9Apr2020 at 16:52:42 

     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
               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     55                  893      893     229
 


     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=            4
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-15
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     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)

     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=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1666667   0.1666667   0.1666667), wk =   0.1481481
        k(    2) = (   0.5000000  -0.5000000   0.8333333), wk =   0.4444444
        k(    3) = (   0.1666667  -0.1666667   0.5000000), wk =   0.4444444
        k(    4) = (  -0.1666667  -1.1666667   0.1666667), wk =   0.4444444
        k(    5) = (  -0.5000000  -0.8333333  -0.1666667), wk =   0.4444444
        k(    6) = (   0.5000000  -0.5000000  -0.5000000), wk =   0.0740741

     Dense  grid:      893 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       0.84 MB

     Initial potential from superposition of free atoms

     starting charge    7.99993, renormalised to    8.00000
     Starting wfcs are   18 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 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        0.1 secs

     total energy              =     -22.44505065 Ry
     estimated scf accuracy    <       0.09901200 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-03,  avg # of iterations =  1.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.45095166 Ry
     estimated scf accuracy    <       0.00328694 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.11E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.45138333 Ry
     estimated scf accuracy    <       0.00009282 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.45138985 Ry
     estimated scf accuracy    <       0.00000319 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.99E-08,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.45139066 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.78E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.45139067 Ry
     estimated scf accuracy    <          9.8E-11 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-12,  avg # of iterations =  3.3

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.45139067 Ry
     estimated scf accuracy    <          3.0E-12 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.2

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.45139067 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -22.45139067 Ry
     estimated scf accuracy    <          1.1E-14 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k =-0.1667 0.1667 0.1667 (   116 PWs)   bands (ev):

    -7.2814  10.5378  13.5786  13.5786

          k = 0.5000-0.5000 0.8333 (   108 PWs)   bands (ev):

    -3.1633   3.5404   8.6280  11.8334

          k = 0.1667-0.1667 0.5000 (   115 PWs)   bands (ev):

    -5.2078   7.0474  10.6555  11.0996

          k =-0.1667-1.1667 0.1667 (   108 PWs)   bands (ev):

    -1.1325   3.9183   6.5804   8.7220

          k =-0.5000-0.8333-0.1667 (   112 PWs)   bands (ev):

    -0.1244   2.1740   6.3546   8.2800

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

    -1.9534   0.4090  12.1030  12.1030

     highest occupied level (ev):    13.5786

!    total energy              =     -22.45139067 Ry
     estimated scf accuracy    <          7.7E-16 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       8.89634282 Ry
     hartree contribution      =       1.71722859 Ry
     xc contribution           =      -7.10448958 Ry
     ewald contribution        =     -25.96047251 Ry

     convergence has been achieved in  10 iterations

     Forces acting on atoms (cartesian axes, 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


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    -1096.72
  -0.00745534   0.00000000   0.00000000        -1096.72        0.00        0.00
   0.00000000  -0.00745534  -0.00000000            0.00    -1096.72       -0.00
   0.00000000  -0.00000000  -0.00745534            0.00       -0.00    -1096.72


     Writing output data file ./diam.save/
 
     init_run     :      0.04s CPU      0.04s WALL (       1 calls)
     electrons    :      0.13s CPU      0.14s WALL (       1 calls)
     forces       :      0.00s CPU      0.00s WALL (       1 calls)
     stress       :      0.00s CPU      0.00s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s 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      :      0.10s CPU      0.11s WALL (      10 calls)
     sum_band     :      0.02s CPU      0.02s WALL (      10 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (      11 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     138 calls)
     cegterg      :      0.09s CPU      0.10s WALL (      60 calls)

     Called by sum_band:
     sum_band:wei :      0.00s CPU      0.00s WALL (      10 calls)
     sum_band:loo :      0.02s CPU      0.02s WALL (      10 calls)
     sum_band:buf :      0.00s CPU      0.00s WALL (      60 calls)
     sum_band:ini :      0.00s CPU      0.00s WALL (      60 calls)

     Called by *egterg:
     cdiaghg      :      0.01s CPU      0.01s WALL (     169 calls)
     h_psi        :      0.09s CPU      0.10s WALL (     175 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     109 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (     175 calls)
     vloc_psi     :      0.08s CPU      0.09s WALL (     175 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     175 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     205 calls)
     fft          :      0.00s CPU      0.00s WALL (      37 calls)
     ffts         :      0.00s CPU      0.00s WALL (      10 calls)
     fftw         :      0.08s CPU      0.09s WALL (    1668 calls)
 
     Parallel routines
 
     PWSCF        :      0.21s CPU      0.22s WALL

 
   This run was terminated on:  16:52:42   9Apr2020            

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