
     Program PHONON v.6.6 starts on 11Aug2020 at 15:30:48 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     Reading xml data from directory:

     ../../tempdir/ni_so.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   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          77      40     15                  881      351      82
     Max          79      41     16                  882      354      83
     Sum         313     163     61                 3527     1411     331
 

     Check: negative core charge=   -0.000043
     Reading collected, re-writing distributed wavefunctions

     Phonon calculation in the non-collinear magnetic case;
     please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
     045115 (2019) for the theoretical background.

     Calculation of q =    0.0000000   0.0000000   0.5000000

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          77      40     17                  881      351      96
     Max          79      41     19                  882      354      97
     Sum         313     163     73                 3527     1411     387
 

     Title: 
     phonons of Ni at X/2                                                       


     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     =     200.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   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:
     ../../pseudo/Ni.rel-pbe-nd-rrkjus.UPF
     MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
     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=   256  Marzari-Vanderbilt smearing, width (Ry)=  0.0250

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

     Dense  grid:     3527 G-vectors     FFT dimensions: (  27,  27,  27)

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

     Estimated max dynamical RAM per process >      12.42 MB

     Estimated total dynamical RAM >      49.67 MB

     Check: negative core charge=   -0.000043

     The potential is recalculated from file :
     ../../tempdir/_ph0/ni_so.save/charge-density

     Starting wfcs are   12 atomic +    6 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-10,  avg # of iterations = 14.1

     total cpu time spent up to now is       11.2 secs

     End of band structure calculation

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

     the Fermi energy is    14.2894 ev

     Writing output data file ../../tempdir/_ph0/ni_so.save/

     Fixed quantization axis for GGA:     1.000000    0.000000   -0.000000

     phonons of Ni at X/2                                                       

     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    =     200.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   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   0.5000000 )
 
      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  224.0338  (    882 G-vectors)     FFT grid: ( 27, 27, 27)
     G cutoff =  120.9783  (    353 G-vectors)  smooth grid: ( 15, 15, 15)

     number of k points=   256  Marzari-Vanderbilt smearing, width (Ry)=  0.0250

     PseudoPot. # 1 for Ni read from file:
     ../../pseudo/Ni.rel-pbe-nd-rrkjus.UPF
     MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
     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, C_2v (mm2)  point group:


     Atomic displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.1000
     PHONON       :     13.83s CPU     14.83s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    16.9 secs   av.it.:   6.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.715E-02

      iter #   2 total cpu time :    18.9 secs   av.it.:   9.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  9.471E+00

      iter #   3 total cpu time :    20.9 secs   av.it.:   9.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.012E-02

      iter #   4 total cpu time :    22.5 secs   av.it.:   7.7
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.835E-02

      iter #   5 total cpu time :    24.1 secs   av.it.:   7.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.537E-04

      iter #   6 total cpu time :    25.7 secs   av.it.:   6.4
      thresh= 1.240E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.501E-07

      iter #   7 total cpu time :    27.4 secs   av.it.:   6.5
      thresh= 5.001E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.431E-10

      iter #   8 total cpu time :    29.0 secs   av.it.:   6.9
      thresh= 3.071E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.730E-12

      iter #   9 total cpu time :    30.8 secs   av.it.:   8.3
      thresh= 2.175E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.361E-11

      iter #  10 total cpu time :    32.3 secs   av.it.:   6.8
      thresh= 4.859E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.051E-12

      iter #  11 total cpu time :    33.9 secs   av.it.:   7.1
      thresh= 1.432E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.701E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    35.9 secs   av.it.:   5.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.596E-04

      iter #   2 total cpu time :    37.8 secs   av.it.:   9.4
      thresh= 1.896E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.963E-01

      iter #   3 total cpu time :    39.5 secs   av.it.:   7.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.270E-04

      iter #   4 total cpu time :    41.1 secs   av.it.:   7.2
      thresh= 2.066E-03 alpha_mix =  0.700 |ddv_scf|^2 =  5.689E-04

      iter #   5 total cpu time :    42.6 secs   av.it.:   6.6
      thresh= 2.385E-03 alpha_mix =  0.700 |ddv_scf|^2 =  5.607E-06

      iter #   6 total cpu time :    44.1 secs   av.it.:   6.5
      thresh= 2.368E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.291E-08

      iter #   7 total cpu time :    45.7 secs   av.it.:   7.0
      thresh= 1.514E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.290E-10

      iter #   8 total cpu time :    47.3 secs   av.it.:   7.4
      thresh= 1.814E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.250E-12

      iter #   9 total cpu time :    49.2 secs   av.it.:   8.8
      thresh= 1.118E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.203E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    51.5 secs   av.it.:   4.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.183E-06

      iter #   2 total cpu time :    53.3 secs   av.it.:   8.8
      thresh= 2.045E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.330E-08

      iter #   3 total cpu time :    55.2 secs   av.it.:   8.9
      thresh= 2.516E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.529E-09

      iter #   4 total cpu time :    57.1 secs   av.it.:   9.0
      thresh= 3.910E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.793E-11

      iter #   5 total cpu time :    59.0 secs   av.it.:   9.2
      thresh= 9.896E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.721E-11

      iter #   6 total cpu time :    60.9 secs   av.it.:   8.8
      thresh= 4.149E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.654E-13

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    4
     List of q in the star:
          1   0.000000000   0.000000000   0.500000000
          2   0.000000000  -0.500000000   0.000000000
          3   0.000000000   0.500000000   0.000000000
          4   0.000000000   0.000000000  -0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.500000000 ) 

 **************************************************************************
     freq (    1) =       4.444567 [THz] =     148.254793 [cm-1]
     freq (    2) =       4.507018 [THz] =     150.337940 [cm-1]
     freq (    3) =       6.553775 [THz] =     218.610399 [cm-1]
 **************************************************************************

     Mode symmetry, C_2v (mm2)  [C_s (m)    ] magnetic point group:

     freq (   1-   1) =        148.3  [cm-1]   --> B_1  D_3  S_3      
     freq (   2-   2) =        150.3  [cm-1]   --> A_1  D_1  S_1      
     freq (   3-   3) =        218.6  [cm-1]   --> B_2  D_4  S_4      
 
     init_run     :      0.13s CPU      0.13s WALL (       1 calls)
     electrons    :     10.16s CPU     11.03s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.08s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :     10.16s CPU     11.03s WALL (       1 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       2 calls)
     newd         :      0.10s CPU      0.11s WALL (       3 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (    2368 calls)
     cegterg      :      9.34s CPU     10.12s WALL (     270 calls)

     Called by *egterg:
     cdiaghg      :      4.61s CPU      4.98s WALL (    3874 calls)
     h_psi        :     28.84s CPU     32.12s WALL (   35819 calls)
     s_psi        :      2.94s CPU      3.29s WALL (   70822 calls)
     g_psi        :      0.01s CPU      0.01s WALL (    3618 calls)

     Called by h_psi:
     h_psi:calbec :      1.71s CPU      1.91s WALL (   35819 calls)
     vloc_psi     :     25.43s CPU     28.31s WALL (   35819 calls)
     add_vuspsi   :      1.50s CPU      1.67s WALL (   35819 calls)

     General routines
     calbec       :      2.99s CPU      3.35s WALL (   77030 calls)
     fft          :      0.17s CPU      0.21s WALL (    1460 calls)
     ffts         :      0.02s CPU      0.02s WALL (     624 calls)
     fftw         :     26.89s CPU     30.09s WALL ( 1649652 calls)
     interpolate  :      0.02s CPU      0.03s WALL (     228 calls)
     davcio       :      0.24s CPU      0.37s WALL (   17612 calls)
 
     Parallel routines
     fft_scatt_xy :      2.66s CPU      2.94s WALL ( 1651736 calls)
     fft_scatt_yz :     11.05s CPU     12.34s WALL ( 1651736 calls)
 
     PHONON       :     55.05s CPU   1m 1.04s WALL

     INITIALIZATION: 
     phq_setup    :      0.06s CPU      0.06s WALL (       1 calls)
     phq_init     :      2.73s CPU      2.79s WALL (       1 calls)
 
     phq_init     :      2.73s CPU      2.79s WALL (       1 calls)
     set_drhoc    :      0.02s CPU      0.02s WALL (       3 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.16s CPU      0.17s WALL (       2 calls)
     newd         :      0.10s CPU      0.11s WALL (       3 calls)
     dvanqq       :      0.08s CPU      0.09s WALL (       1 calls)
     drho         :      2.25s CPU      2.28s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.37s CPU      0.38s WALL (       1 calls)
     phqscf       :     41.23s CPU     46.21s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :     41.23s CPU     46.21s WALL (       1 calls)
     solve_linter :     40.78s CPU     45.74s WALL (       3 calls)
     drhodv       :      0.44s CPU      0.47s WALL (       3 calls)
 
     dynmat0      :      0.37s CPU      0.38s WALL (       1 calls)
     dynmat_us    :      0.35s CPU      0.36s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.02s CPU      0.02s WALL (       1 calls)
 
     dynmat_us    :      0.35s CPU      0.36s WALL (       1 calls)
     addusdynmat  :      0.02s CPU      0.02s WALL (       1 calls)
 
     phqscf       :     41.23s CPU     46.21s WALL (       1 calls)
     solve_linter :     40.78s CPU     45.74s WALL (       3 calls)
 
     solve_linter :     40.78s CPU     45.74s WALL (       3 calls)
     dvqpsi_us    :      1.87s CPU      2.04s WALL (     384 calls)
     ortho        :      0.84s CPU      0.93s WALL (    3328 calls)
     cgsolve      :     29.51s CPU     32.95s WALL (    3328 calls)
     incdrhoscf   :      3.26s CPU      3.70s WALL (    3328 calls)
     addusddens   :      0.36s CPU      0.36s WALL (      29 calls)
     vpsifft      :      2.43s CPU      2.80s WALL (    2944 calls)
     dv_of_drho   :      0.11s CPU      0.11s WALL (      26 calls)
     mix_pot      :      0.03s CPU      0.05s WALL (      26 calls)
     psymdvscf    :      0.07s CPU      0.08s WALL (      26 calls)
     newdq        :      0.75s CPU      0.79s WALL (      52 calls)
     adddvscf     :      0.93s CPU      1.07s WALL (    2944 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
     dvqpsi_us    :      1.87s CPU      2.04s WALL (     384 calls)
     dvqpsi_us_on :      1.36s CPU      1.46s WALL (     384 calls)
 
     cgsolve      :     29.51s CPU     32.95s WALL (    3328 calls)
     ch_psi       :     28.94s CPU     32.33s WALL (   31675 calls)
 
     ch_psi       :     28.94s CPU     32.33s WALL (   31675 calls)
     h_psi        :     28.84s CPU     32.12s WALL (   35819 calls)
     last         :      2.62s CPU      2.92s WALL (   31675 calls)
 
     h_psi        :     28.84s CPU     32.12s WALL (   35819 calls)
     add_vuspsi   :      1.50s CPU      1.67s WALL (   35819 calls)
 
     incdrhoscf   :      3.26s CPU      3.70s WALL (    3328 calls)
 
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
      General routines
     calbec       :      2.99s CPU      3.35s WALL (   77030 calls)
     fft          :      0.17s CPU      0.21s WALL (    1460 calls)
     ffts         :      0.02s CPU      0.02s WALL (     624 calls)
     fftw         :     26.89s CPU     30.09s WALL ( 1649652 calls)
     davcio       :      0.24s CPU      0.37s WALL (   17612 calls)
     write_rec    :      0.04s CPU      0.12s WALL (      29 calls)
 
 
     PHONON       :     55.05s CPU   1m 1.04s WALL

 
   This run was terminated on:  15:31:49  11Aug2020            

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