
     Program PWSCF v.6.3 starts on 19Jan2019 at  9:19:55 

     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-ibrav10.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         193     193     47                 3179     3179     392
     Max         196     196     48                 3180     3180     395
     Sum         777     777    191                12719    12719    1575
 


     bravais-lattice index     =           10
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =     750.0000 (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)=   1.500000  celldm(3)=   2.000000
     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   1.000000 )  
               a(2) = (   0.500000   0.750000   0.000000 )  
               a(3) = (   0.000000   0.750000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.666667  0.500000 )  
               b(2) = (  1.000000  0.666667 -0.500000 )  
               b(3) = ( -1.000000  0.666667  0.500000 )  


     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)

      8 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:     6360 G-vectors     FFT dimensions: (  36,  30,  40)

     Estimated max dynamical RAM per process >       1.52 MB

     Estimated total dynamical RAM >       6.07 MB

     Initial potential from superposition of free atoms

     starting charge    1.99995, renormalised to    2.00000

     negative rho (up, down):  4.112E-06 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 =  5.0

     negative rho (up, down):  3.227E-08 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =      -2.22601067 Ry
     Harris-Foulkes estimate   =      -2.29301838 Ry
     estimated scf accuracy    <       0.12790324 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.40E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =      -2.23790260 Ry
     Harris-Foulkes estimate   =      -2.23810387 Ry
     estimated scf accuracy    <       0.00051331 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-05,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.3 secs

     total energy              =      -2.23799024 Ry
     Harris-Foulkes estimate   =      -2.23798566 Ry
     estimated scf accuracy    <       0.00000622 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.11E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.23799057 Ry
     Harris-Foulkes estimate   =      -2.23799064 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   788 PWs)   bands (ev):

   -10.2514  -0.3549   1.6406   4.3651

     highest occupied, lowest unoccupied level (ev):   -10.2514   -0.3549

!    total energy              =      -2.23799058 Ry
     Harris-Foulkes estimate   =      -2.23799058 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.59641011 Ry
     hartree contribution      =       1.39308060 Ry
     xc contribution           =      -1.29955420 Ry
     ewald contribution        =       0.26489313 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save/
 
     init_run     :      0.11s CPU      0.26s WALL (       1 calls)
     electrons    :      0.04s CPU      0.08s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.02s CPU      0.04s WALL (       5 calls)
     sum_band     :      0.01s CPU      0.01s WALL (       5 calls)
     v_of_rho     :      0.01s CPU      0.02s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (       5 calls)

     Called by c_bands:
     regterg      :      0.02s CPU      0.03s WALL (       5 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.02s CPU      0.03s WALL (      20 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      14 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      19 calls)

     Called by h_psi:
     h_psi:pot    :      0.02s CPU      0.03s WALL (      20 calls)
     vloc_psi     :      0.02s CPU      0.03s WALL (      20 calls)

     General routines
     fft          :      0.01s CPU      0.02s WALL (      17 calls)
     ffts         :      0.00s CPU      0.00s WALL (       5 calls)
     fftw         :      0.01s CPU      0.03s WALL (      78 calls)
 
     Parallel routines
     fft_scatt_xy :      0.00s CPU      0.00s WALL (     100 calls)
     fft_scatt_yz :      0.00s CPU      0.04s WALL (     100 calls)
 
     PWSCF        :      0.16s CPU      0.39s WALL

 
   This run was terminated on:   9:19:55  19Jan2019            

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