
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:46: 2 

     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);
          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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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
     Presently no symmetry can be used with electric field

               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
               file HUSPBE.RRKJ3: wavefunction(s)  nX 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        1072    1072    271                37384    37384    4657
     Max        1073    1073    274                37389    37389    4658
     Sum        2145    2145    545                74773    74773    9315



     bravais-lattice index     =            1
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA -PW  -PBX -PBC -NONE ( 1  4  3  4 0 0)

     celldm(1)=  15.000000  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 O  read from file:
     /home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for H  read from file:
     /home/pietro/espresso-svn/pseudo/HUSPBE.RRKJ3
     MD5 check sum: f4d00379d62f7fb62c40af863c256602
     Pseudo is Ultrasoft, Zval =  1.0
     RRKJ3 Ultrasoft PP, generated by Andrea Dal Corso code
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        O              6.00    15.99940     O ( 1.00)
        H              1.00     1.00794     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0970059   0.0000000   0.0781087  )
         3           H   tau(   3) = (  -0.0970059   0.0000000   0.0781087  )

     number of k points=     1  gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    37387 G-vectors     FFT dimensions: (  54,  54,  54)

     Estimated max dynamical RAM per process >      16.20MB

     Estimated total allocated dynamical RAM >      32.39MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001749

     starting charge    7.80759, renormalised to    8.00000

     negative rho (up, down):  1.792E-03 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.3066 Ry au,         -0.7793 Debye
        Dipole field         -0.0011 Ry au, 

        Potential amp.        0.0308 Ry
        Total length         13.5000 bohr

     Starting wfc are    6 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    21.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  9.248E-03 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.5749 Ry au,          1.4612 Debye
        Dipole field          0.0021 Ry au, 

        Potential amp.       -0.0578 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        0.9 secs

     total energy              =     -34.06713077 Ry
     Harris-Foulkes estimate   =     -34.58932328 Ry
     estimated scf accuracy    <       0.67375864 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.42E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.165E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.4087 Ry au,          1.0389 Debye
        Dipole field          0.0015 Ry au, 

        Potential amp.       -0.0411 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.0 secs

     total energy              =     -34.15427259 Ry
     Harris-Foulkes estimate   =     -34.39266471 Ry
     estimated scf accuracy    <       0.48381726 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-03,  avg # of iterations =  2.0

     negative rho (up, down):  3.647E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.6931 Ry au,          1.7618 Debye
        Dipole field          0.0026 Ry au, 

        Potential amp.       -0.0697 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.2 secs

     total energy              =     -34.26085543 Ry
     Harris-Foulkes estimate   =     -34.27138695 Ry
     estimated scf accuracy    <       0.02007018 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-04,  avg # of iterations =  7.0

     negative rho (up, down):  3.910E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.7107 Ry au,          1.8064 Debye
        Dipole field          0.0026 Ry au, 

        Potential amp.       -0.0714 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.4 secs

     total energy              =     -34.26519131 Ry
     Harris-Foulkes estimate   =     -34.26515118 Ry
     estimated scf accuracy    <       0.00017357 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations = 12.0

     negative rho (up, down):  4.090E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.7167 Ry au,          1.8217 Debye
        Dipole field          0.0027 Ry au, 

        Potential amp.       -0.0721 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.5 secs

     total energy              =     -34.26521232 Ry
     Harris-Foulkes estimate   =     -34.26518109 Ry
     estimated scf accuracy    <       0.00000671 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.091E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.7172 Ry au,          1.8230 Debye
        Dipole field          0.0027 Ry au, 

        Potential amp.       -0.0721 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.7 secs

     total energy              =     -34.26521268 Ry
     Harris-Foulkes estimate   =     -34.26521023 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.55E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.093E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.7172 Ry au,          1.8230 Debye
        Dipole field          0.0027 Ry au, 

        Potential amp.       -0.0721 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.8 secs

     total energy              =     -34.26521277 Ry
     Harris-Foulkes estimate   =     -34.26521275 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.41E-10,  avg # of iterations =  2.0

     negative rho (up, down):  4.092E-02 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.7172 Ry au,          1.8230 Debye
        Dipole field          0.0027 Ry au, 

        Potential amp.       -0.0721 Ry
        Total length         13.5000 bohr


     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4658 PWs)   bands (ev):

   -24.8123 -12.5153  -8.9553  -6.8277  -1.5698   0.3816   0.7898   0.9857

     the Fermi energy is    -5.3277 ev

!    total energy              =     -34.26521278 Ry
     Harris-Foulkes estimate   =     -34.26521285 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -57.73459214 Ry
     hartree contribution      =      30.34771916 Ry
     xc contribution           =      -8.37144355 Ry
     ewald contribution        =       1.49118840 Ry
     electric field correction =       0.00191534 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   8 iterations

     Writing output data file water.save

     init_run     :      0.64s CPU      0.65s WALL (       1 calls)
     electrons    :      1.21s CPU      1.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.09s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.38s CPU      0.39s WALL (       8 calls)
     sum_band     :      0.18s CPU      0.19s WALL (       8 calls)
     v_of_rho     :      0.54s CPU      0.54s WALL (       9 calls)
     newd         :      0.11s CPU      0.11s WALL (       9 calls)
     mix_rho      :      0.05s CPU      0.05s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      17 calls)
     regterg      :      0.38s CPU      0.38s WALL (       8 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       8 calls)
     addusdens    :      0.10s CPU      0.10s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.30s CPU      0.31s WALL (      44 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      44 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      35 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      43 calls)

     Called by h_psi:
     h_psi:pot    :      0.30s CPU      0.31s WALL (      44 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (      44 calls)
     vloc_psi     :      0.29s CPU      0.29s WALL (      44 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      44 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      52 calls)
     fft          :      0.22s CPU      0.21s WALL (     115 calls)
     fftw         :      0.30s CPU      0.30s WALL (     254 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.08s CPU      0.08s WALL (     369 calls)

     PWSCF        :     1.96s CPU         1.98s WALL


   This run was terminated on:   9:46: 4   8Feb2017            

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