
     Program PWSCF v.6.3 starts on  6Sep2018 at 12:17:10 

     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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     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 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         396     396     98                16878    16878    2106
     Max         400     400    100                16882    16882    2112
     Sum        3181    3181    793               135043   135043   16879
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-10
     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)=  20.000000  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) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for H  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
     MD5 check sum: 214a6b95916d88b641f101a50f552131
     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: 

     PseudoPot. # 2 for O  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pz-mt.UPF
     MD5 check sum: 8c354c8a97a60fa5393ee8ece86a507f
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  921 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00800     H ( 1.00)
        O              6.00    15.99900     O ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.5792105   0.5762342   0.5060545  )
         2           H   tau(   2) = (   0.4328890   0.5762342   0.5060545  )
         3           O   tau(   3) = (   0.5060498   0.5189093   0.5060545  )

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

     Dense  grid:    67522 G-vectors     FFT dimensions: (  64,  64,  64)

     Estimated max dynamical RAM per process >       9.13 MB

     Estimated total dynamical RAM >      73.01 MB

     Initial potential from superposition of free atoms

     starting charge    7.99995, renormalised to    8.00000

     negative rho (up, down):  2.030E-01 0.000E+00
     Starting wfcs are    6 randomized atomic wfcs +   14 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 = 14.0

     negative rho (up, down):  5.707E-02 0.000E+00

     total cpu time spent up to now is        0.2 secs

     total energy              =     -33.04069216 Ry
     Harris-Foulkes estimate   =     -33.09844025 Ry
     estimated scf accuracy    <       0.13885386 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-03,  avg # of iterations =  1.0

     negative rho (up, down):  8.382E-03 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -33.04402342 Ry
     Harris-Foulkes estimate   =     -33.04800608 Ry
     estimated scf accuracy    <       0.00920859 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-04,  avg # of iterations =  3.0

     negative rho (up, down):  2.003E-03 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -33.04468924 Ry
     Harris-Foulkes estimate   =     -33.04639440 Ry
     estimated scf accuracy    <       0.00336101 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.20E-05,  avg # of iterations =  9.0

     negative rho (up, down):  3.741E-05 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -33.04542447 Ry
     Harris-Foulkes estimate   =     -33.04543139 Ry
     estimated scf accuracy    <       0.00003342 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -33.04543375 Ry
     Harris-Foulkes estimate   =     -33.04543305 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -33.04543393 Ry
     Harris-Foulkes estimate   =     -33.04543394 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -33.04543394 Ry
     Harris-Foulkes estimate   =     -33.04543394 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -27.6178 -12.6809  -9.4389  -6.8628  -1.1112   0.2555   0.7143   0.9649
     0.9737   1.0815   1.1323   1.7944   1.8940   2.1715   2.2089   2.2449
     2.2773   2.3581   2.4097   2.4643

     highest occupied, lowest unoccupied level (ev):    -6.8628   -1.1112

!    total energy              =     -33.04543394 Ry
     Harris-Foulkes estimate   =     -33.04543394 Ry
     estimated scf accuracy    <          4.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -61.40158680 Ry
     hartree contribution      =      31.71293040 Ry
     xc contribution           =      -7.89810659 Ry
     ewald contribution        =       4.54132905 Ry

     convergence has been achieved in   8 iterations

     Writing output data file H2O.save/
 
     init_run     :      0.06s CPU      0.06s WALL (       1 calls)
     electrons    :      0.34s CPU      0.35s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.25s CPU      0.26s WALL (       8 calls)
     sum_band     :      0.04s CPU      0.04s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       9 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      17 calls)
     regterg      :      0.25s CPU      0.26s WALL (       8 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.19s CPU      0.19s WALL (      46 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      37 calls)
     rdiaghg      :      0.03s CPU      0.03s WALL (      45 calls)

     Called by h_psi:
     h_psi:pot    :      0.18s CPU      0.19s WALL (      46 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      46 calls)
     vloc_psi     :      0.18s CPU      0.19s WALL (      46 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      46 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      46 calls)
     fft          :      0.02s CPU      0.02s WALL (      26 calls)
     ffts         :      0.01s CPU      0.01s WALL (       8 calls)
     fftw         :      0.18s CPU      0.19s WALL (     610 calls)
 
     Parallel routines
     fft_scatt_xy :      0.04s CPU      0.04s WALL (     644 calls)
     fft_scatt_yz :      0.06s CPU      0.05s WALL (     644 calls)
 
     PWSCF        :      0.48s CPU      0.51s WALL

 
   This run was terminated on:  12:17:11   6Sep2018            

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