
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:22 

     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

     Serial version
     Reading input from dipole.in
     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.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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  PZ   NOGX NOGC ( 1  1  0  0 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/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 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/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     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/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF
     MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
     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 >      59.10 MB

     Check: negative/imaginary core charge=   -0.000145    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.212815

     starting charge   39.99895, renormalised to   40.00000

     negative rho (up, down):  2.128E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0015 Ry au,         -0.0037 Debye
        Dipole field         -0.0000 Ry au, 

        Potential amp.        0.0011 Ry
        Total length         40.2352 bohr

     Starting wfc are   26 randomized atomic wfcs

     total cpu time spent up to now is        2.5 secs

     per-process dynamical memory:    24.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.977E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -1.7289 Ry au,         -4.3944 Debye
        Dipole field         -0.0162 Ry au, 

        Potential amp.        1.3054 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.0 secs

     total energy              =    -299.25862285 Ry
     Harris-Foulkes estimate   =    -300.99008409 Ry
     estimated scf accuracy    <       3.73479315 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.34E-03,  avg # of iterations =  7.0

     negative rho (up, down):  1.693E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.8022 Ry au,          2.0390 Debye
        Dipole field          0.0075 Ry au, 

        Potential amp.       -0.6057 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        3.5 secs

     total energy              =    -295.45492746 Ry
     Harris-Foulkes estimate   =    -305.85915720 Ry
     estimated scf accuracy    <     178.10420555 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.34E-03,  avg # of iterations =  6.0

     negative rho (up, down):  1.779E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.5722 Ry au,          1.4544 Debye
        Dipole field          0.0054 Ry au, 

        Potential amp.       -0.4321 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.1 secs

     total energy              =    -300.45852393 Ry
     Harris-Foulkes estimate   =    -300.89952102 Ry
     estimated scf accuracy    <       1.77341490 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.842E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.4646 Ry au,          1.1808 Debye
        Dipole field          0.0044 Ry au, 

        Potential amp.       -0.3508 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.5 secs

     total energy              =    -300.51620028 Ry
     Harris-Foulkes estimate   =    -300.81079446 Ry
     estimated scf accuracy    <       3.12799151 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.834E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.4508 Ry au,          1.1458 Debye
        Dipole field          0.0042 Ry au, 

        Potential amp.       -0.3404 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        4.9 secs

     total energy              =    -300.62307027 Ry
     Harris-Foulkes estimate   =    -300.76129296 Ry
     estimated scf accuracy    <       2.99869509 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.891E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.3550 Ry au,          0.9023 Debye
        Dipole field          0.0033 Ry au, 

        Potential amp.       -0.2680 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        5.2 secs

     total energy              =    -300.63775469 Ry
     Harris-Foulkes estimate   =    -300.68855274 Ry
     estimated scf accuracy    <       0.48288477 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.21E-03,  avg # of iterations =  7.0

     negative rho (up, down):  1.921E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.3141 Ry au,          0.7984 Debye
        Dipole field          0.0029 Ry au, 

        Potential amp.       -0.2372 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        5.7 secs

     total energy              =    -300.64363737 Ry
     Harris-Foulkes estimate   =    -300.65986195 Ry
     estimated scf accuracy    <       0.32887824 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.22E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.966E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.2424 Ry au,          0.6162 Debye
        Dipole field          0.0023 Ry au, 

        Potential amp.       -0.1830 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        6.1 secs

     total energy              =    -300.64465410 Ry
     Harris-Foulkes estimate   =    -300.65366739 Ry
     estimated scf accuracy    <       0.15937804 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.98E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.012E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.1538 Ry au,          0.3910 Debye
        Dipole field          0.0014 Ry au, 

        Potential amp.       -0.1162 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        6.5 secs

     total energy              =    -300.64329560 Ry
     Harris-Foulkes estimate   =    -300.64795254 Ry
     estimated scf accuracy    <       0.03775136 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.44E-05,  avg # of iterations =  4.0

     negative rho (up, down):  2.033E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole                0.1209 Ry au,          0.3073 Debye
        Dipole field          0.0011 Ry au, 

        Potential amp.       -0.0913 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        6.9 secs

     total energy              =    -300.64320186 Ry
     Harris-Foulkes estimate   =    -300.64486838 Ry
     estimated scf accuracy    <       0.01617874 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.04E-05,  avg # of iterations =  1.0

     negative rho (up, down):  2.109E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0394 Ry au,         -0.1001 Debye
        Dipole field         -0.0004 Ry au, 

        Potential amp.        0.0297 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        7.3 secs

     total energy              =    -300.64135735 Ry
     Harris-Foulkes estimate   =    -300.64426724 Ry
     estimated scf accuracy    <       0.01957077 Ry

     iteration # 12     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  2.108E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0295 Ry au,         -0.0750 Debye
        Dipole field         -0.0003 Ry au, 

        Potential amp.        0.0223 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        7.7 secs

     total energy              =    -300.64229058 Ry
     Harris-Foulkes estimate   =    -300.64243049 Ry
     estimated scf accuracy    <       0.00482629 Ry

     iteration # 13     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  1.0

     negative rho (up, down):  2.126E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0646 Ry au,         -0.1642 Debye
        Dipole field         -0.0006 Ry au, 

        Potential amp.        0.0488 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        8.1 secs

     total energy              =    -300.64212292 Ry
     Harris-Foulkes estimate   =    -300.64234801 Ry
     estimated scf accuracy    <       0.00780334 Ry

     iteration # 14     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  4.0

     negative rho (up, down):  2.128E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0717 Ry au,         -0.1822 Debye
        Dipole field         -0.0007 Ry au, 

        Potential amp.        0.0541 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        8.5 secs

     total energy              =    -300.64220198 Ry
     Harris-Foulkes estimate   =    -300.64221326 Ry
     estimated scf accuracy    <       0.00009295 Ry

     iteration # 15     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  4.0

     negative rho (up, down):  2.129E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0719 Ry au,         -0.1827 Debye
        Dipole field         -0.0007 Ry au, 

        Potential amp.        0.0543 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        8.9 secs

     total energy              =    -300.64220766 Ry
     Harris-Foulkes estimate   =    -300.64221222 Ry
     estimated scf accuracy    <       0.00005671 Ry

     iteration # 16     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.130E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0734 Ry au,         -0.1865 Debye
        Dipole field         -0.0007 Ry au, 

        Potential amp.        0.0554 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        9.3 secs

     total energy              =    -300.64220887 Ry
     Harris-Foulkes estimate   =    -300.64220858 Ry
     estimated scf accuracy    <       0.00001126 Ry

     iteration # 17     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.81E-08,  avg # of iterations =  1.0

     negative rho (up, down):  2.129E-01 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) : 
        Dipole               -0.0728 Ry au,         -0.1851 Debye
        Dipole field         -0.0007 Ry au, 

        Potential amp.        0.0550 Ry
        Total length         40.2352 bohr


     total cpu time spent up to now is        9.7 secs

     End of self-consistent calculation

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

   -24.9034 -12.5086  -9.4026  -8.1080  -8.0491  -5.9132  -5.5687  -5.1286
    -4.7134  -4.5137  -4.0974  -3.9103  -3.6301  -3.4118  -3.3229  -2.8828
    -2.7637  -2.6940  -2.6224  -2.3161  -2.0378  -1.4666   0.1276   1.5532

     the Fermi energy is    -2.2147 ev

!    total energy              =    -300.64220926 Ry
     Harris-Foulkes estimate   =    -300.64221034 Ry
     estimated scf accuracy    <       0.00000048 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -2536.10250524 Ry
     hartree contribution      =    1295.01806436 Ry
     xc contribution           =     -98.69297496 Ry
     ewald contribution        =    1039.11537436 Ry
     electric field correction =       0.00004974 Ry
     smearing contrib. (-TS)   =       0.01978249 Ry

     convergence has been achieved in  17 iterations

     Writing output data file pwscf.save

     init_run     :      2.26s CPU      2.30s WALL (       1 calls)
     electrons    :      6.69s CPU      7.23s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.07s WALL (       1 calls)
     potinit      :      0.47s CPU      0.47s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.55s CPU      2.59s WALL (      17 calls)
     sum_band     :      2.14s CPU      2.36s WALL (      17 calls)
     v_of_rho     :      0.26s CPU      0.27s WALL (      18 calls)
     newd         :      1.64s CPU      1.88s WALL (      18 calls)
     mix_rho      :      0.18s CPU      0.18s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.07s WALL (      35 calls)
     regterg      :      2.41s CPU      2.46s WALL (      17 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      17 calls)
     addusdens    :      1.68s CPU      1.88s WALL (      17 calls)

     Called by *egterg:
     h_psi        :      1.66s CPU      1.68s WALL (      71 calls)
     s_psi        :      0.18s CPU      0.18s WALL (      71 calls)
     g_psi        :      0.02s CPU      0.01s WALL (      53 calls)
     rdiaghg      :      0.09s CPU      0.08s WALL (      70 calls)

     Called by h_psi:
     h_psi:pot    :      1.65s CPU      1.67s WALL (      71 calls)
     h_psi:calbec :      0.35s CPU      0.33s WALL (      71 calls)
     vloc_psi     :      1.12s CPU      1.16s WALL (      71 calls)
     add_vuspsi   :      0.18s CPU      0.18s WALL (      71 calls)

     General routines
     calbec       :      0.48s CPU      0.46s WALL (      88 calls)
     fft          :      0.19s CPU      0.21s WALL (     107 calls)
     fftw         :      1.23s CPU      1.27s WALL (    1210 calls)


     PWSCF        :     9.17s CPU         9.76s WALL


   This run was terminated on:  10: 4:32  12Jul2017            

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