
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:53 

     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 lsda-cg.in

     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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         421     139     55                 5601     1067     259



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.4800  a.u.
     unit-cell volume          =      68.0244 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     288.0000  Ry
     convergence threshold     =      1.0E-06
     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)=   6.480000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 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
        Ni            10.00    58.69000     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.700

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     Dense  grid:     5601 G-vectors     FFT dimensions: (  25,  25,  25)

     Smooth grid:     1067 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >      23.57 MB
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.8901 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000015    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99966, renormalised to   10.00000
     Starting wfc are    6 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     6.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  4.3

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.31475200 Ry
     Harris-Foulkes estimate   =     -85.36277020 Ry
     estimated scf accuracy    <       0.90659880 Ry

     total magnetization       =     1.99 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  9.07E-03,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.53307360 Ry
     Harris-Foulkes estimate   =     -85.84527890 Ry
     estimated scf accuracy    <       0.95698796 Ry

     total magnetization       =     0.69 Bohr mag/cell
     absolute magnetization    =     0.77 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  9.07E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.70726735 Ry
     Harris-Foulkes estimate   =     -85.67604098 Ry
     estimated scf accuracy    <       0.04526506 Ry

     total magnetization       =     1.01 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  4.53E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.72319948 Ry
     Harris-Foulkes estimate   =     -85.72295677 Ry
     estimated scf accuracy    <       0.00045139 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  4.51E-06,  avg # of iterations =  3.9

     total cpu time spent up to now is        1.7 secs

     total energy              =     -85.72335534 Ry
     Harris-Foulkes estimate   =     -85.72327120 Ry
     estimated scf accuracy    <       0.00006395 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  6.40E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.9 secs

     total energy              =     -85.72339292 Ry
     Harris-Foulkes estimate   =     -85.72337741 Ry
     estimated scf accuracy    <       0.00008277 Ry

     total magnetization       =     0.72 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  6.40E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.1 secs

     total energy              =     -85.72339913 Ry
     Harris-Foulkes estimate   =     -85.72339226 Ry
     estimated scf accuracy    <       0.00001807 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.79 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.81E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -85.72339935 Ry
     Harris-Foulkes estimate   =     -85.72339662 Ry
     estimated scf accuracy    <       0.00000547 Ry

     total magnetization       =     0.72 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  9     ecut=    24.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  5.47E-08,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:    8.6872    magn:    0.7537    constr:    0.0000

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.3750  12.4373  12.7323  12.7323  13.8399  13.8399  37.2307  41.0671
    43.4115

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.2056  12.0604  12.6971  13.0396  13.7423  14.7847  28.9044  34.6221
    41.7709

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.3034  12.3170  12.8642  13.0985  14.6703  16.6317  22.1064  35.6778
    38.1892

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     7.9449  11.9811  12.9286  13.0719  13.6676  14.1614  33.2111  38.4341
    38.7924

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.0138  11.3041  12.9384  13.7119  14.5662  14.8881  29.9536  33.4465
    34.2670

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.0404  11.3661  12.4804  13.8999  14.6520  20.4137  23.8800  27.7788
    30.1429

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    10.6940  11.8161  12.2430  13.4380  14.3023  16.5378  25.7640  31.6196
    34.9275

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.3601  10.8355  13.8885  14.3643  14.7570  17.9868  26.7277  28.0811
    31.8606

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.6583  12.6903  12.6903  13.2183  14.4200  14.4200  24.6748  38.8452
    41.6264

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.0757  11.7367  12.4051  13.4403  14.3578  19.0764  22.8045  29.0405
    36.4042

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.4364  13.2114  13.5313  13.5313  14.5911  14.5911  37.3665  41.0787
    43.5294

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.3440  12.7275  13.4192  13.7984  14.5376  15.5710  29.1563  34.7855
    41.8195

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.8024  12.9457  13.6006  13.6525  15.5246  17.0815  22.5344  35.7966
    38.3365

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     8.0203  12.7147  13.6857  13.8685  14.4267  14.9402  33.4084  38.5932
    38.8734

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.2528  11.9893  13.5738  14.5145  15.3863  15.5734  30.1592  33.6289
    34.4024

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.5592  11.9926  13.1362  14.6382  15.5432  20.7579  24.1571  28.0298
    30.3200

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    11.0650  12.4039  12.9291  14.1813  15.1343  17.1407  26.0486  31.8049
    35.0926

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.8292  11.4955  14.5939  15.1560  15.6351  18.3037  27.0259  28.2535
    31.9595

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.9861  13.4281  13.4281  13.5642  15.2534  15.2534  25.0150  38.8318
    41.7803

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.6415  12.2606  13.0592  14.1777  15.2196  19.4772  23.1584  29.2606
    36.5524

     the Fermi energy is    15.3085 ev

!    total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30207416 Ry
     hartree contribution      =      14.33697666 Ry
     xc contribution           =     -29.60844760 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00004213 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     convergence has been achieved in   9 iterations

     Writing output data file pwscf.save

     init_run     :      0.75s CPU      0.76s WALL (       1 calls)
     electrons    :      1.48s CPU      1.55s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.72s CPU      0.78s WALL (       9 calls)
     sum_band     :      0.43s CPU      0.44s WALL (       9 calls)
     v_of_rho     :      0.12s CPU      0.11s WALL (      10 calls)
     newd         :      0.21s CPU      0.22s WALL (      10 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (     380 calls)
     ccgdiagg     :      0.54s CPU      0.58s WALL (     180 calls)
     wfcrot       :      0.19s CPU      0.20s WALL (     180 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.00s WALL (     180 calls)
     addusdens    :      0.28s CPU      0.29s WALL (       9 calls)

     Called by *cgdiagg:
     h_psi        :      0.54s CPU      0.60s WALL (    4110 calls)
     s_psi        :      0.06s CPU      0.06s WALL (    8040 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     180 calls)

     Called by h_psi:
     h_psi:pot    :      0.52s CPU      0.60s WALL (    4110 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (    4110 calls)
     vloc_psi     :      0.45s CPU      0.51s WALL (    4110 calls)
     add_vuspsi   :      0.03s CPU      0.04s WALL (    4110 calls)
     h_1psi       :      0.39s CPU      0.48s WALL (    3930 calls)

     General routines
     calbec       :      0.06s CPU      0.07s WALL (    8220 calls)
     fft          :      0.06s CPU      0.07s WALL (     160 calls)
     ffts         :      0.00s CPU      0.00s WALL (      38 calls)
     fftw         :      0.42s CPU      0.47s WALL (   12720 calls)
     interpolate  :      0.02s CPU      0.02s WALL (      38 calls)


     PWSCF        :     2.42s CPU         2.51s WALL


   This run was terminated on:  10:10:55  12Jul2017            

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