
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:19: 4 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/ni_so.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         112      40     15                 1604      351      82
     Max         113      41     16                 1607      354      83
     Sum         451     163     61                 6423     1411     331


     Check: negative/imaginary core charge=   -0.000003    0.000000

     Calculation of q =    0.0000000   0.0000000   1.0000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         112      40     21                 1604      351     132
     Max         113      41     22                 1607      354     135
     Sum         451     163     85                 6423     1411     531


     Title: 
     phonons of Ni at X                                                         


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6500  a.u.
     unit-cell volume          =      73.5199 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      27.0000  Ry
     charge density cutoff     =     300.0000  Ry
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Noncollinear calculation with spin-orbit


     celldm(1)=   6.650000  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:
     ./Ni.rel-pbe-nd-rrkjus.UPF
     MD5 check sum: 7e778555a9140027a2981034861e5d4c
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ni            10.00    58.69340     Ni( 1.00)

     16 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=   216  Marzari-Vanderbilt smearing, width (Ry)=  0.0200

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:     6423 G-vectors     FFT dimensions: (  27,  27,  27)

     Smooth grid:     1411 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.63Mb

     Estimated total allocated dynamical RAM >       6.51Mb

     Check: negative/imaginary core charge=   -0.000003    0.000000

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/ni_so.save/charge-density.dat

     Starting wfc are   12 atomic +    6 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-10,  avg # of iterations = 13.9

     total cpu time spent up to now is       27.6 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    14.2641 ev

     Writing output data file ni_so.save

     Fixed quantization axis for GGA:     1.000000    0.000000   -0.000000

     phonons of Ni at X                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6500  a.u.
     unit-cell volume          =      73.5199 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      27.0000  Ry
     charge density cut-off    =     300.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Noncollinear calculation with spin-orbit

     celldm(1)=    6.65000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Ni  58.6934   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   1.0000000 )

      8 Sym.Ops. (no q -> -q+G )


     G cutoff =  336.0507  (   1607 G-vectors)     FFT grid: ( 27, 27, 27)
     G cutoff =  120.9783  (    354 G-vectors)  smooth grid: ( 15, 15, 15)

     number of k points=   216  Marzari-Vanderbilt smearing, width (Ry)=  0.0200

     PseudoPot. # 1 for Ni read from file:
     ./Ni.rel-pbe-nd-rrkjus.UPF
     MD5 check sum: 7e778555a9140027a2981034861e5d4c
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2
     Q(r) pseudized with 0 coefficients 


     Mode symmetry, D_2h (mmm)  point group:


     Atomic displacements:
     There are   3 irreducible representations

     Representation     1      1 modes -B_1u  To be done

     Representation     2      1 modes -B_2u  To be done

     Representation     3      1 modes -B_3u  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :    30.95s CPU        44.13s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    48.9 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.428E-05

      iter #   2 total cpu time :    53.3 secs   av.it.:   8.5
      thresh= 7.367E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.157E-05

      iter #   3 total cpu time :    56.9 secs   av.it.:   7.9
      thresh= 5.619E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.066E-09

      iter #   4 total cpu time :    60.6 secs   av.it.:   8.2
      thresh= 5.537E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.018E-11

      iter #   5 total cpu time :    64.1 secs   av.it.:   7.7
      thresh= 6.339E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.249E-12

      iter #   6 total cpu time :    67.7 secs   av.it.:   7.8
      thresh= 1.118E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.394E-14

      iter #   7 total cpu time :    71.4 secs   av.it.:   8.1
      thresh= 1.547E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.158E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    76.3 secs   av.it.:   4.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.421E-06

      iter #   2 total cpu time :    80.2 secs   av.it.:   8.5
      thresh= 2.534E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.441E-07

      iter #   3 total cpu time :    83.9 secs   av.it.:   8.4
      thresh= 4.941E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.989E-10

      iter #   4 total cpu time :    87.5 secs   av.it.:   8.1
      thresh= 3.161E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.563E-12

      iter #   5 total cpu time :    90.9 secs   av.it.:   7.7
      thresh= 2.359E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.457E-13

      iter #   6 total cpu time :    94.6 secs   av.it.:   7.9
      thresh= 6.676E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.586E-14

      iter #   7 total cpu time :    98.5 secs   av.it.:   8.1
      thresh= 1.608E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.845E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   103.6 secs   av.it.:   4.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.421E-06

      iter #   2 total cpu time :   107.6 secs   av.it.:   8.5
      thresh= 2.534E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.440E-07

      iter #   3 total cpu time :   111.6 secs   av.it.:   8.4
      thresh= 4.939E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.898E-10

      iter #   4 total cpu time :   115.3 secs   av.it.:   8.0
      thresh= 3.146E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.908E-12

      iter #   5 total cpu time :   118.8 secs   av.it.:   7.7
      thresh= 1.977E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.441E-13

      iter #   6 total cpu time :   122.3 secs   av.it.:   7.9
      thresh= 4.940E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.510E-14

      iter #   7 total cpu time :   126.0 secs   av.it.:   8.1
      thresh= 1.229E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.264E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    2
     List of q in the star:
          1   0.000000000   0.000000000   1.000000000
          2   0.000000000   1.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   1.000000000 ) 

 **************************************************************************
     freq (    1) =       6.196850 [THz] =     206.704656 [cm-1]
     freq (    2) =       6.204898 [THz] =     206.973124 [cm-1]
     freq (    3) =       8.470139 [THz] =     282.533420 [cm-1]
 **************************************************************************

     Mode symmetry, D_2h (mmm)  [C_2h (2/m) ] magnetic point group:

     freq (  1 -  1) =        206.7  [cm-1]   --> B_2u               
     freq (  2 -  2) =        207.0  [cm-1]   --> B_3u               
     freq (  3 -  3) =        282.5  [cm-1]   --> B_1u               

     init_run     :      0.51s CPU      0.64s WALL (       1 calls)
     electrons    :     16.80s CPU     26.93s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.02s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :     16.80s CPU     26.92s WALL (       1 calls)
     v_of_rho     :      0.03s CPU      0.05s WALL (       2 calls)
     newd         :      0.36s CPU      0.47s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.18s CPU      0.17s WALL (    3240 calls)
     cegterg      :     15.74s CPU     25.27s WALL (     221 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     29.46s CPU     41.76s WALL (   24457 calls)
     s_psi        :     11.72s CPU     13.41s WALL (   47747 calls)
     g_psi        :      0.01s CPU      0.04s WALL (    2998 calls)
     cdiaghg      :      6.16s CPU      9.27s WALL (    3214 calls)

     Called by h_psi:
     h_psi:pot    :     29.31s CPU     41.61s WALL (   24457 calls)
     h_psi:calbec :      3.97s CPU      5.65s WALL (   24457 calls)
     vloc_psi     :     20.36s CPU     30.17s WALL (   24457 calls)
     add_vuspsi   :      4.89s CPU      5.70s WALL (   24457 calls)

     General routines
     calbec       :      9.24s CPU     13.29s WALL (   53147 calls)
     fft          :      0.36s CPU      0.80s WALL (    1132 calls)
     ffts         :      0.01s CPU      0.01s WALL (     524 calls)
     fftw         :     18.78s CPU     28.84s WALL ( 1166464 calls)
     interpolate  :      0.02s CPU      0.06s WALL (     188 calls)
     davcio       :      0.22s CPU      0.28s WALL (   12387 calls)

     Parallel routines
     fft_scatter  :     10.26s CPU     18.82s WALL ( 1168120 calls)

     PHONON       :  1m32.36s CPU     2m 6.54s WALL

     INITIALIZATION: 
     phq_setup    :      0.10s CPU      0.12s WALL (       1 calls)
     phq_init     :     12.26s CPU     14.85s WALL (       1 calls)

     phq_init     :     12.26s CPU     14.85s WALL (       1 calls)
     set_drhoc    :      0.16s CPU      0.16s WALL (       3 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       2 calls)
     init_us_1    :      0.62s CPU      0.84s WALL (       2 calls)
     newd         :      0.36s CPU      0.47s WALL (       2 calls)
     dvanqq       :      0.42s CPU      0.48s WALL (       1 calls)
     drho         :     10.00s CPU     12.11s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      1.61s CPU      1.99s WALL (       1 calls)
     phqscf       :     61.40s CPU     82.39s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :     61.40s CPU     82.39s WALL (       1 calls)
     solve_linter :     60.34s CPU     81.05s WALL (       3 calls)
     drhodv       :      1.05s CPU      1.34s WALL (       3 calls)

     dynmat0      :      1.61s CPU      1.99s WALL (       1 calls)
     dynmat_us    :      1.46s CPU      1.77s WALL (       1 calls)
     d2ionq       :      0.01s CPU      0.01s WALL (       1 calls)
     dynmatcc     :      0.14s CPU      0.19s WALL (       1 calls)

     dynmat_us    :      1.46s CPU      1.77s WALL (       1 calls)
     addusdynmat  :      0.03s CPU      0.03s WALL (       1 calls)

     phqscf       :     61.40s CPU     82.39s WALL (       1 calls)
     solve_linter :     60.34s CPU     81.05s WALL (       3 calls)

     solve_linter :     60.34s CPU     81.05s WALL (       3 calls)
     dvqpsi_us    :      4.86s CPU      5.58s WALL (     324 calls)
     ortho        :      2.66s CPU      4.36s WALL (    2268 calls)
     cgsolve      :     42.05s CPU     57.17s WALL (    2268 calls)
     incdrhoscf   :      2.98s CPU      4.18s WALL (    2268 calls)
     addusddens   :      1.50s CPU      1.81s WALL (      24 calls)
     vpsifft      :      1.80s CPU      2.46s WALL (    1944 calls)
     dv_of_drho   :      0.28s CPU      0.36s WALL (      21 calls)
     mix_pot      :      0.03s CPU      0.06s WALL (      21 calls)
     psymdvscf    :      0.26s CPU      0.29s WALL (      21 calls)
     newdq        :      1.30s CPU      1.55s WALL (      21 calls)
     adddvscf     :      1.53s CPU      1.73s WALL (    1944 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)

     dvqpsi_us    :      4.86s CPU      5.58s WALL (     324 calls)
     dvqpsi_us_on :      4.43s CPU      4.96s WALL (     324 calls)

     cgsolve      :     42.05s CPU     57.17s WALL (    2268 calls)
     ch_psi       :     40.41s CPU     54.06s WALL (   21022 calls)

     ch_psi       :     40.41s CPU     54.06s WALL (   21022 calls)
     h_psi        :     29.46s CPU     41.76s WALL (   24457 calls)
     last         :     11.15s CPU     15.55s WALL (   21022 calls)

     h_psi        :     29.46s CPU     41.76s WALL (   24457 calls)
     add_vuspsi   :      4.89s CPU      5.70s WALL (   24457 calls)

     incdrhoscf   :      2.98s CPU      4.18s WALL (    2268 calls)

     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)

      General routines
     calbec       :      9.24s CPU     13.29s WALL (   53147 calls)
     fft          :      0.36s CPU      0.80s WALL (    1132 calls)
     ffts         :      0.01s CPU      0.01s WALL (     524 calls)
     fftw         :     18.78s CPU     28.84s WALL ( 1166464 calls)
     davcio       :      0.22s CPU      0.28s WALL (   12387 calls)
     write_rec    :      0.04s CPU      0.08s WALL (      24 calls)


     PHONON       :  1m32.36s CPU     2m 6.54s WALL


   This run was terminated on:  13:21:11   7Dec2016            

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