
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:45:57 

     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
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

     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 C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
               file Ni.pbe-nd-rrkjus.UPF: wavefunction(s)  4S 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         151     151     35                14876    14876    1821
     Max         152     152     40                14879    14879    1840
     Sum         303     303     75                29755    29755    3661



     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.7037  a.u.
     unit-cell volume          =    1339.2634 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        40.00
     number of Kohn-Sham states=           24
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=   4.703667  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   1.414214   0.000000 )  
               a(3) = (   0.000000   0.000000   9.100000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.707107  0.000000 )  
               b(3) = (  0.000000  0.000000  0.109890 )  


     PseudoPot. # 1 for C  read from file:
     /home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 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 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. # 3 for Ni read from file:
     /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
     MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1203 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00     1.00000     C ( 1.00)
        O              6.00     1.00000     O ( 1.00)
        Ni            10.00     1.00000     Ni( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.0036404   0.0211954   1.5467374  )
         2           O   tau(   2) = (  -0.0063486   0.0419243   2.0202197  )
         3           Ni  tau(   3) = (   0.4852738   0.0019733   0.9771355  )
         4           Ni  tau(   4) = (  -0.0004955   0.7023668   0.4541784  )
         5           Ni  tau(   5) = (   0.5000000   0.0000000   0.0000000  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    14878 G-vectors     FFT dimensions: (  18,  24, 150)

     Estimated max dynamical RAM per process >       9.64MB

     Estimated total allocated dynamical RAM >      19.28MB

     Check: negative/imaginary core charge=   -0.000147    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.211987

     starting charge   39.99857, renormalised to   40.00000

     negative rho (up, down):  2.120E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0020 Ry au,         -0.0051 Debye
        Dipole field         -0.0000 Ry au, 

        Potential amp.        0.0015 Ry
        Total length         40.2352 bohr

     Starting wfc are   26 randomized atomic wfcs

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:    19.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.916E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -1.2475 Ry au,         -3.1707 Debye
        Dipole field         -0.0117 Ry au, 

        Potential amp.        0.9419 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        1.5 secs

     total energy              =    -300.16536093 Ry
     Harris-Foulkes estimate   =    -301.69822057 Ry
     estimated scf accuracy    <       3.33215418 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.33E-03,  avg # of iterations =  9.0

     negative rho (up, down):  1.733E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.9004 Ry au,          2.2886 Debye
        Dipole field          0.0084 Ry au, 

        Potential amp.       -0.6799 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        1.7 secs

     total energy              =    -296.77998341 Ry
     Harris-Foulkes estimate   =    -305.17153409 Ry
     estimated scf accuracy    <     138.49267224 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.33E-03,  avg # of iterations =  6.0

     negative rho (up, down):  1.773E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.5882 Ry au,          1.4951 Debye
        Dipole field          0.0055 Ry au, 

        Potential amp.       -0.4441 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        1.9 secs

     total energy              =    -301.29440992 Ry
     Harris-Foulkes estimate   =    -301.68836171 Ry
     estimated scf accuracy    <       1.74447900 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.36E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.815E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.5318 Ry au,          1.3516 Debye
        Dipole field          0.0050 Ry au, 

        Potential amp.       -0.4015 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.1 secs

     total energy              =    -301.23226541 Ry
     Harris-Foulkes estimate   =    -301.61671639 Ry
     estimated scf accuracy    <       5.72023102 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.36E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.836E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.4819 Ry au,          1.2249 Debye
        Dipole field          0.0045 Ry au, 

        Potential amp.       -0.3639 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.3 secs

     total energy              =    -301.40110538 Ry
     Harris-Foulkes estimate   =    -301.44686819 Ry
     estimated scf accuracy    <       0.45640084 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.905E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.2532 Ry au,          0.6436 Debye
        Dipole field          0.0024 Ry au, 

        Potential amp.       -0.1912 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.4 secs

     total energy              =    -301.32907553 Ry
     Harris-Foulkes estimate   =    -301.47134889 Ry
     estimated scf accuracy    <       2.62277764 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations = 11.0

     negative rho (up, down):  1.907E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.3208 Ry au,          0.8154 Debye
        Dipole field          0.0030 Ry au, 

        Potential amp.       -0.2422 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.6 secs

     total energy              =    -301.36852238 Ry
     Harris-Foulkes estimate   =    -301.40838650 Ry
     estimated scf accuracy    <       0.64464147 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.944E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.2616 Ry au,          0.6648 Debye
        Dipole field          0.0025 Ry au, 

        Potential amp.       -0.1975 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.8 secs

     total energy              =    -301.38809169 Ry
     Harris-Foulkes estimate   =    -301.39677723 Ry
     estimated scf accuracy    <       0.25530787 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.38E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.997E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.1491 Ry au,          0.3790 Debye
        Dipole field          0.0014 Ry au, 

        Potential amp.       -0.1126 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        2.9 secs

     total energy              =    -301.38384168 Ry
     Harris-Foulkes estimate   =    -301.39368101 Ry
     estimated scf accuracy    <       0.08792506 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.20E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.026E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0970 Ry au,          0.2466 Debye
        Dipole field          0.0009 Ry au, 

        Potential amp.       -0.0733 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.1 secs

     total energy              =    -301.38620546 Ry
     Harris-Foulkes estimate   =    -301.38985201 Ry
     estimated scf accuracy    <       0.14993619 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.20E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.078E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0205 Ry au,          0.0522 Debye
        Dipole field          0.0002 Ry au, 

        Potential amp.       -0.0155 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.3 secs

     total energy              =    -301.38400055 Ry
     Harris-Foulkes estimate   =    -301.38851598 Ry
     estimated scf accuracy    <       0.04661250 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.17E-04,  avg # of iterations =  9.0

     negative rho (up, down):  2.075E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0354 Ry au,          0.0901 Debye
        Dipole field          0.0003 Ry au, 

        Potential amp.       -0.0268 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.5 secs

     total energy              =    -301.38565285 Ry
     Harris-Foulkes estimate   =    -301.38714908 Ry
     estimated scf accuracy    <       0.06431118 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.17E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.092E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0014 Ry au,          0.0035 Debye
        Dipole field          0.0000 Ry au, 

        Potential amp.       -0.0010 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.7 secs

     total energy              =    -301.38576158 Ry
     Harris-Foulkes estimate   =    -301.38663720 Ry
     estimated scf accuracy    <       0.01984640 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.96E-05,  avg # of iterations =  1.0

     negative rho (up, down):  2.089E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0074 Ry au,          0.0187 Debye
        Dipole field          0.0001 Ry au, 

        Potential amp.       -0.0056 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.9 secs

     total energy              =    -301.38604103 Ry
     Harris-Foulkes estimate   =    -301.38611580 Ry
     estimated scf accuracy    <       0.00184826 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.62E-06,  avg # of iterations =  4.0

     negative rho (up, down):  2.092E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0040 Ry au,          0.0102 Debye
        Dipole field          0.0000 Ry au, 

        Potential amp.       -0.0030 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.0 secs

     total energy              =    -301.38605400 Ry
     Harris-Foulkes estimate   =    -301.38607524 Ry
     estimated scf accuracy    <       0.00038388 Ry

     iteration # 16     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.60E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.094E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0000 Ry au,          0.0000 Debye
        Dipole field          0.0000 Ry au, 

        Potential amp.       -0.0000 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.2 secs

     total energy              =    -301.38606142 Ry
     Harris-Foulkes estimate   =    -301.38606759 Ry
     estimated scf accuracy    <       0.00011828 Ry

     iteration # 17     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.96E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.094E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0001 Ry au,         -0.0003 Debye
        Dipole field         -0.0000 Ry au, 

        Potential amp.        0.0001 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.4 secs

     total energy              =    -301.38606252 Ry
     Harris-Foulkes estimate   =    -301.38606333 Ry
     estimated scf accuracy    <       0.00001179 Ry

     iteration # 18     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.95E-08,  avg # of iterations =  1.0

     negative rho (up, down):  2.094E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.0006 Ry au,          0.0016 Debye
        Dipole field          0.0000 Ry au, 

        Potential amp.       -0.0005 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1831 PWs)   bands (ev):

   -25.2258 -12.7010  -9.4482  -8.0891  -8.0832  -5.9918  -5.5659  -5.1225
    -4.6778  -4.5520  -4.1065  -3.9522  -3.6591  -3.4851  -3.3476  -2.9188
    -2.8065  -2.7715  -2.6959  -2.3940  -2.1056  -1.5707   0.1205   1.1825

     the Fermi energy is    -2.2904 ev

!    total energy              =    -301.38606263 Ry
     Harris-Foulkes estimate   =    -301.38606287 Ry
     estimated scf accuracy    <       0.00000021 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -2533.78719294 Ry
     hartree contribution      =    1294.14713690 Ry
     xc contribution           =    -100.88202065 Ry
     ewald contribution        =    1039.11537436 Ry
     electric field correction =       0.00000000 Ry
     smearing contrib. (-TS)   =       0.02063969 Ry

     convergence has been achieved in  18 iterations

     Writing output data file ni+co.save

     init_run     :      1.19s CPU      1.20s WALL (       1 calls)
     electrons    :      3.24s CPU      3.24s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.23s CPU      0.23s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.14s CPU      1.14s WALL (      18 calls)
     sum_band     :      0.88s CPU      0.89s WALL (      18 calls)
     v_of_rho     :      0.44s CPU      0.44s WALL (      19 calls)
     newd         :      0.80s CPU      0.81s WALL (      19 calls)
     mix_rho      :      0.06s CPU      0.05s WALL (      18 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      37 calls)
     regterg      :      1.09s CPU      1.09s WALL (      18 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
     addusdens    :      0.70s CPU      0.69s WALL (      18 calls)

     Called by *egterg:
     h_psi        :      0.68s CPU      0.69s WALL (      75 calls)
     s_psi        :      0.07s CPU      0.07s WALL (      75 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      56 calls)
     rdiaghg      :      0.06s CPU      0.07s WALL (      74 calls)

     Called by h_psi:
     h_psi:pot    :      0.68s CPU      0.69s WALL (      75 calls)
     h_psi:calbec :      0.17s CPU      0.18s WALL (      75 calls)
     vloc_psi     :      0.44s CPU      0.43s WALL (      75 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (      75 calls)

     General routines
     calbec       :      0.24s CPU      0.25s WALL (      93 calls)
     fft          :      0.26s CPU      0.25s WALL (     246 calls)
     fftw         :      0.48s CPU      0.48s WALL (    1248 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.20s CPU      0.19s WALL (    1494 calls)

     PWSCF        :     4.55s CPU         4.57s WALL


   This run was terminated on:   9:46: 1   8Feb2017            

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