
     Program PWSCF v.6.3 starts on 19Jan2019 at  9:19:44 

     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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from lattice-ibrav0-cell_parameters+celldm.in

     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 H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         283     283     69                11833    11833    1473
     Max         284     284     72                11838    11838    1480
     Sum        1135    1135    281                47345    47345    5905
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    2801.4279 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         2.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-08
     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)=  10.000000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.450000   1.430909   0.000000 )  
               a(3) = (   0.400000   0.083863   1.957796 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.314485 -0.190840 )  
               b(2) = (  0.000000  0.698856 -0.029936 )  
               b(3) = (  0.000000  0.000000  0.510778 )  


     PseudoPot. # 1 for H  read from file:
     /home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF
     MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00080     H ( 1.00)

      2 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0000000   0.0000000  -0.0661404  )
         2           H   tau(   2) = (   0.0000000   0.0000000   0.0661404  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    23673 G-vectors     FFT dimensions: (  32,  48,  64)

     Estimated max dynamical RAM per process >       4.56 MB

     Estimated total dynamical RAM >      18.24 MB

     Initial potential from superposition of free atoms

     starting charge    1.99995, renormalised to    2.00000

     negative rho (up, down):  3.955E-03 0.000E+00
     Starting wfcs are    2 randomized atomic wfcs +    2 random wfcs

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     negative rho (up, down):  1.153E-03 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.22066510 Ry
     Harris-Foulkes estimate   =      -2.29037781 Ry
     estimated scf accuracy    <       0.13235197 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.196E-04 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.23188171 Ry
     Harris-Foulkes estimate   =      -2.23227526 Ry
     estimated scf accuracy    <       0.00086568 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.33E-05,  avg # of iterations =  6.0

     negative rho (up, down):  9.873E-06 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =      -2.23203864 Ry
     Harris-Foulkes estimate   =      -2.23203556 Ry
     estimated scf accuracy    <       0.00000812 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.06E-07,  avg # of iterations =  7.0

     negative rho (up, down):  3.652E-08 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =      -2.23203909 Ry
     Harris-Foulkes estimate   =      -2.23203916 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2953 PWs)   bands (ev):

   -10.3110  -0.2354   0.2608   1.2402

     highest occupied, lowest unoccupied level (ev):   -10.3110   -0.2354

!    total energy              =      -2.23203912 Ry
     Harris-Foulkes estimate   =      -2.23203912 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -3.65125323 Ry
     hartree contribution      =       1.92423737 Ry
     xc contribution           =      -1.31190109 Ry
     ewald contribution        =       0.80687783 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save/
 
     init_run     :      0.14s CPU      0.30s WALL (       1 calls)
     electrons    :      0.13s CPU      0.28s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.02s CPU      0.05s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.06s CPU      0.13s WALL (       5 calls)
     sum_band     :      0.02s CPU      0.04s WALL (       5 calls)
     v_of_rho     :      0.03s CPU      0.05s WALL (       6 calls)
     mix_rho      :      0.02s CPU      0.05s WALL (       5 calls)

     Called by c_bands:
     regterg      :      0.06s CPU      0.12s WALL (       5 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.05s CPU      0.10s WALL (      28 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      22 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      27 calls)

     Called by h_psi:
     h_psi:pot    :      0.05s CPU      0.10s WALL (      28 calls)
     vloc_psi     :      0.05s CPU      0.10s WALL (      28 calls)

     General routines
     fft          :      0.02s CPU      0.05s WALL (      17 calls)
     ffts         :      0.00s CPU      0.01s WALL (       5 calls)
     fftw         :      0.05s CPU      0.11s WALL (     100 calls)
 
     Parallel routines
     fft_scatt_xy :      0.01s CPU      0.01s WALL (     122 calls)
     fft_scatt_yz :      0.02s CPU      0.12s WALL (     122 calls)
 
     PWSCF        :      0.29s CPU      0.62s WALL

 
   This run was terminated on:   9:19:44  19Jan2019            

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