
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:48 

     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     1 processors
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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 Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     Found symmetry operation: I + ( -0.5000 -0.5000  0.5000)
     This is a supercell, fractional translations are disabled
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         421     169     61                 9029     2277     481
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =       4.5700  a.u.
     unit-cell volume          =     134.9578 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        20.00
     number of Kohn-Sham states=           14
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     250.0000  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)=   4.570000  celldm(2)=   0.000000  celldm(3)=   1.414000
     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   1.414000 )  

     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  0.707214 )  


     PseudoPot. # 1 for Ni read from file:
     /scratch/scitas/nvarini/espresso_trunk_svn/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
        Ni            10.00    58.69000     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.700

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ni  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ni  tau(   2) = (   0.5000000   0.5000000   0.7070000  )

     number of k points=     6  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1178689), wk =   0.1666667
        k(    2) = (   0.1250000   0.1250000  -0.3536068), wk =   0.0833333
        k(    3) = (   0.1250000   0.3750000   0.1178689), wk =   0.3333333
        k(    4) = (   0.1250000   0.3750000  -0.3536068), wk =   0.1666667
        k(    5) = (   0.3750000   0.3750000   0.1178689), wk =   0.1666667
        k(    6) = (   0.3750000   0.3750000  -0.3536068), wk =   0.0833333

     Dense  grid:     9029 G-vectors     FFT dimensions: (  24,  24,  36)

     Smooth grid:     2277 G-vectors     FFT dimensions: (  15,  15,  24)

     Estimated max dynamical RAM per process >      10.07MB
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  1.8850 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms

     starting charge   19.99933, renormalised to   20.00000
     Starting wfc are   12 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:    45.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.6 secs

     total energy              =    -170.61728822 Ry
     Harris-Foulkes estimate   =    -170.73089791 Ry
     estimated scf accuracy    <       1.83587437 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.00 Bohr mag/cell

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =    -171.03656293 Ry
     Harris-Foulkes estimate   =    -171.70374648 Ry
     estimated scf accuracy    <       2.03069648 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.53 Bohr mag/cell

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-03,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.0 secs

     total energy              =    -171.40386912 Ry
     Harris-Foulkes estimate   =    -171.35358941 Ry
     estimated scf accuracy    <       0.07967171 Ry

     total magnetization       =     2.33 Bohr mag/cell
     absolute magnetization    =     2.43 Bohr mag/cell

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.98E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.1 secs

     total energy              =    -171.43502832 Ry
     Harris-Foulkes estimate   =    -171.43664066 Ry
     estimated scf accuracy    <       0.01880585 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.58 Bohr mag/cell

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.40E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is        1.3 secs

     total energy              =    -171.43527327 Ry
     Harris-Foulkes estimate   =    -171.44157743 Ry
     estimated scf accuracy    <       0.07060992 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.55 Bohr mag/cell

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.40E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =    -171.43919422 Ry
     Harris-Foulkes estimate   =    -171.43878900 Ry
     estimated scf accuracy    <       0.00166363 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.52 Bohr mag/cell

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.32E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =    -171.43933927 Ry
     Harris-Foulkes estimate   =    -171.43926445 Ry
     estimated scf accuracy    <       0.00039898 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.49 Bohr mag/cell

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-06,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.7 secs

     total energy              =    -171.43938871 Ry
     Harris-Foulkes estimate   =    -171.43939195 Ry
     estimated scf accuracy    <       0.00001732 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.9 secs

     total energy              =    -171.43939495 Ry
     Harris-Foulkes estimate   =    -171.43939560 Ry
     estimated scf accuracy    <       0.00000317 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration # 10     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-08,  avg # of iterations =  1.5

     total cpu time spent up to now is        2.1 secs

     total energy              =    -171.43939549 Ry
     Harris-Foulkes estimate   =    -171.43939548 Ry
     estimated scf accuracy    <       0.00000010 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration # 11     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.84E-10,  avg # of iterations =  1.8
 
     Magnetic moment per site:
     atom:    1    charge:    8.6822    magn:    0.6944    constr:    0.0000
     atom:    2    charge:    8.6822    magn:    0.6944    constr:    0.0000

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.1250 0.1250 0.1179 (   288 PWs)   bands (ev):

     7.0680  10.7408  11.1344  12.3959  13.0081  13.0164  13.3260  13.8339
    14.2251  14.5545  14.8005  18.3364  28.1027  28.4543

          k = 0.1250 0.1250-0.3536 (   288 PWs)   bands (ev):

     9.5328   9.5328  11.7954  11.7955  12.8000  12.8000  13.7205  13.7205
    13.9108  13.9108  15.0364  15.0364  31.7573  31.7574

          k = 0.1250 0.3750 0.1179 (   286 PWs)   bands (ev):

     9.6805  11.2905  11.7922  12.0074  12.4405  12.7830  13.3297  13.6956
    14.4603  14.7042  14.8997  19.6199  22.7162  28.6255

          k = 0.1250 0.3750-0.3536 (   282 PWs)   bands (ev):

    10.3720  10.3720  12.5887  12.5888  13.0355  13.0355  13.0688  13.0688
    14.5242  14.5242  16.3109  16.3110  23.6255  23.6255

          k = 0.3750 0.3750 0.1179 (   277 PWs)   bands (ev):

    10.5014  10.8456  11.1377  11.1782  13.3844  13.5778  14.4148  14.5358
    14.6501  14.8160  16.3684  20.8149  24.7063  26.1259

          k = 0.3750 0.3750-0.3536 (   284 PWs)   bands (ev):

    11.5845  11.5845  11.7738  11.7738  12.0668  12.0668  13.9360  13.9360
    14.5440  14.5441  19.7219  19.7220  24.9028  24.9028

 ------ SPIN DOWN ----------


          k = 0.1250 0.1250 0.1179 (   288 PWs)   bands (ev):

     7.1177  11.1566  11.8286  13.1169  13.7335  13.8266  13.9255  14.4765
    14.8887  15.1843  15.6245  18.6817  28.3371  28.6577

          k = 0.1250 0.1250-0.3536 (   288 PWs)   bands (ev):

     9.6457   9.6457  12.5253  12.5253  13.4341  13.4341  14.5014  14.5014
    14.5243  14.5243  15.7243  15.7243  31.9871  31.9872

          k = 0.1250 0.3750 0.1179 (   286 PWs)   bands (ev):

     9.8335  11.8429  12.2648  12.6031  13.0745  13.4431  14.0396  14.3320
    15.1488  15.4959  15.6570  19.9774  23.0480  28.8552

          k = 0.1250 0.3750-0.3536 (   282 PWs)   bands (ev):

    10.7891  10.7891  13.1613  13.1613  13.5502  13.5502  13.7129  13.7129
    15.3208  15.3208  16.8378  16.8378  23.9756  23.9756

          k = 0.3750 0.3750 0.1179 (   277 PWs)   bands (ev):

    10.8237  11.2826  11.7522  11.7552  14.0705  14.1580  15.0772  15.3174
    15.4514  15.6742  16.8339  21.0884  24.9307  26.3788

          k = 0.3750 0.3750-0.3536 (   284 PWs)   bands (ev):

    11.9796  11.9796  12.3404  12.3404  12.6820  12.6820  14.5833  14.5833
    15.4514  15.4514  20.0841  20.0841  25.1744  25.1744

     the Fermi energy is    15.4347 ev

!    total energy              =    -171.43939550 Ry
     Harris-Foulkes estimate   =    -171.43939550 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       1.17838183 Ry
     hartree contribution      =      28.49703926 Ry
     xc contribution           =     -59.22619752 Ry
     ewald contribution        =    -141.88841449 Ry
     smearing contrib. (-TS)   =      -0.00020458 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     convergence has been achieved in  11 iterations

     Writing output data file ni.save
 
     init_run     :      0.38s CPU      0.39s WALL (       1 calls)
     electrons    :      1.78s CPU      1.80s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.01s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.84s CPU      0.85s WALL (      11 calls)
     sum_band     :      0.64s CPU      0.65s WALL (      11 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (      12 calls)
     newd         :      0.23s CPU      0.24s WALL (      12 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     276 calls)
     cegterg      :      0.71s CPU      0.71s WALL (     132 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     132 calls)
     addusdens    :      0.45s CPU      0.46s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.54s CPU      0.55s WALL (     363 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     363 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     219 calls)
     cdiaghg      :      0.10s CPU      0.10s WALL (     351 calls)

     Called by h_psi:
     h_psi:pot    :      0.54s CPU      0.55s WALL (     363 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     363 calls)
     vloc_psi     :      0.51s CPU      0.51s WALL (     363 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     363 calls)

     General routines
     calbec       :      0.03s CPU      0.02s WALL (     495 calls)
     fft          :      0.04s CPU      0.05s WALL (     194 calls)
     ffts         :      0.00s CPU      0.00s WALL (      46 calls)
     fftw         :      0.51s CPU      0.51s WALL (   10348 calls)
     interpolate  :      0.02s CPU      0.02s WALL (      46 calls)
     davcio       :      0.00s CPU      0.00s WALL (      12 calls)
 
     Parallel routines
     fft_scatter  :      0.06s CPU      0.06s WALL (   10588 calls)
 
     PWSCF        :     2.22s CPU         2.31s WALL

 
   This run was terminated on:  20:15:50  18Feb2017            

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