
     Program PWSCF v.6.5 starts on 22May2020 at 10:48: 5 

     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
     Reading input from scf1.in
Warning: card  &CELL ignored
Warning: card    CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card    PRESS = 0.00 , ignored
Warning: card    WMASS =  0.00700000 ignored
Warning: card  / ignored

     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

     gamma-point specific algorithms are used

     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         349     349     85                 4159     4159     531
 


     bravais-lattice index     =           14
     lattice parameter (alat)  =       7.0103  a.u.
     unit-cell volume          =     245.3705 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-07
     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)=   7.010336  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.495175  celldm(5)=   0.495175  celldm(6)=   0.495175

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.495175   0.868793   0.000000 )  
               a(3) = (   0.495175   0.287729   0.819765 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.569957 -0.403996 )  
               b(2) = (  0.000000  1.151022 -0.403996 )  
               b(3) = (  0.000000  0.000000  1.219862 )  


     PseudoPot. # 1 for As read from file:
     /home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
     MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        As             5.00    74.90000     As( 1.00)

      2 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           As  tau(   1) = (   0.5772212   0.3354030   0.2377400  )
         2           As  tau(   2) = (  -0.5772212  -0.3354030  -0.2377400  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     2080 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       2.26 MB

     Initial potential from superposition of free atoms

     starting charge    9.99960, renormalised to   10.00000
     Starting wfcs are    8 randomized atomic wfcs +    1 random wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.19781575 Ry
     estimated scf accuracy    <       0.23931276 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20690866 Ry
     estimated scf accuracy    <       0.01023369 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20971495 Ry
     estimated scf accuracy    <       0.00042843 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20939892 Ry
     estimated scf accuracy    <       0.00033644 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20943254 Ry
     estimated scf accuracy    <       0.00075289 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20950037 Ry
     estimated scf accuracy    <       0.00000209 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -24.20950209 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.22E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -6.3754   6.8170   6.9481   6.9481   9.7892  10.5113  12.6712  12.6713
    17.1045

     the Fermi energy is    10.4540 ev

!    total energy              =     -24.20950208 Ry
     estimated scf accuracy    <       0.00000008 Ry
     smearing contrib. (-TS)   =       0.00028990 Ry
     internal energy E=F+TS    =     -24.20979198 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =       8.54215113 Ry
     hartree contribution      =       1.95045750 Ry
     xc contribution           =      -6.81687165 Ry
     ewald contribution        =     -27.88552896 Ry

     convergence has been achieved in   8 iterations

     Writing output data file ./pwscf.save/
 
     init_run     :      0.01s CPU      0.01s WALL (       1 calls)
     electrons    :      0.03s CPU      0.04s 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       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.02s CPU      0.02s WALL (       8 calls)
     sum_band     :      0.00s CPU      0.00s WALL (       8 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      17 calls)
     regterg      :      0.02s CPU      0.02s WALL (       8 calls)

     Called by *egterg:
     rdiaghg      :      0.00s CPU      0.00s WALL (      24 calls)
     h_psi        :      0.01s CPU      0.02s WALL (      25 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      16 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      25 calls)
     vloc_psi     :      0.01s CPU      0.01s WALL (      25 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      25 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      25 calls)
     fft          :      0.00s CPU      0.00s WALL (      26 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      0.01s CPU      0.02s WALL (     248 calls)
 
     Parallel routines
 
     PWSCF        :      0.08s CPU      0.14s WALL

 
   This run was terminated on:  10:48: 5  22May2020            

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