
     Program PHONON v.6.5 starts on 15Jul2020 at 16:55:31 

     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
     Fft bands division:     nmany     =       1

     Reading xml data from directory:

     /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/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         112      40     15                 1604      351      82
     Max         113      41     16                 1607      354      83
     Sum         451     163     61                 6423     1411     331
 

     Check: negative core charge=   -0.000003
     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:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         112      40     18                 1604      351     102
     Max         113      41     19                 1607      354     104
     Sum         451     163     73                 6423     1411     411
 

     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     =     300.0000  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:
     /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/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=   864  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 >      20.08 MB

     Estimated total dynamical RAM >      80.34 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/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 = 13.8

     total cpu time spent up to now is       86.9 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 /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/ni_so.save/

     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    =     300.0000  Ry
     convergence threshold     =      1.0E-14
     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 =  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=   864  Marzari-Vanderbilt smearing, width (Ry)=  0.0200

     PseudoPot. # 1 for Ni read from file:
     /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/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 =   2.8000
     PHONON       :   1m50.16s CPU   1m57.61s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   135.0 secs   av.it.:   6.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.817E-02

      iter #   2 total cpu time :   149.0 secs   av.it.:   9.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.075E+01

      iter #   3 total cpu time :   166.8 secs   av.it.:   9.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.159E-02

      iter #   4 total cpu time :   185.5 secs   av.it.:   7.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.076E-02

      iter #   5 total cpu time :   201.0 secs   av.it.:   6.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.645E-04

      iter #   6 total cpu time :   212.1 secs   av.it.:   6.3
      thresh= 1.283E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.791E-07

      iter #   7 total cpu time :   226.5 secs   av.it.:   6.6
      thresh= 4.232E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.227E-10

      iter #   8 total cpu time :   237.5 secs   av.it.:   6.7
      thresh= 2.868E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.339E-12

      iter #   9 total cpu time :   251.3 secs   av.it.:   7.4
      thresh= 2.709E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.752E-12

      iter #  10 total cpu time :   262.8 secs   av.it.:   6.5
      thresh= 1.659E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.518E-13

      iter #  11 total cpu time :   280.1 secs   av.it.:   6.7
      thresh= 3.896E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.812E-13

      iter #  12 total cpu time :   290.6 secs   av.it.:   6.0
      thresh= 4.257E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.748E-14

      iter #  13 total cpu time :   304.3 secs   av.it.:   6.5
      thresh= 2.179E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.059E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   317.6 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.806E-04

      iter #   2 total cpu time :   331.3 secs   av.it.:   9.2
      thresh= 1.951E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.228E-01

      iter #   3 total cpu time :   350.5 secs   av.it.:   7.7
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.577E-04

      iter #   4 total cpu time :   363.6 secs   av.it.:   7.1
      thresh= 2.139E-03 alpha_mix =  0.700 |ddv_scf|^2 =  6.191E-04

      iter #   5 total cpu time :   375.7 secs   av.it.:   6.4
      thresh= 2.488E-03 alpha_mix =  0.700 |ddv_scf|^2 =  5.753E-06

      iter #   6 total cpu time :   390.3 secs   av.it.:   6.4
      thresh= 2.398E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.498E-08

      iter #   7 total cpu time :   404.5 secs   av.it.:   6.8
      thresh= 1.581E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.705E-10

      iter #   8 total cpu time :   417.9 secs   av.it.:   7.3
      thresh= 1.306E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.048E-12

      iter #   9 total cpu time :   430.7 secs   av.it.:   7.5
      thresh= 2.012E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.336E-13

      iter #  10 total cpu time :   447.5 secs   av.it.:   7.0
      thresh= 5.775E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.811E-14

      iter #  11 total cpu time :   463.1 secs   av.it.:   7.4
      thresh= 2.610E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.201E-14

      iter #  12 total cpu time :   481.7 secs   av.it.:   7.7
      thresh= 1.096E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.292E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   503.4 secs   av.it.:   4.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.224E-06

      iter #   2 total cpu time :   519.6 secs   av.it.:   8.5
      thresh= 2.055E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.689E-08

      iter #   3 total cpu time :   533.2 secs   av.it.:   8.7
      thresh= 2.586E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.009E-09

      iter #   4 total cpu time :   545.9 secs   av.it.:   8.5
      thresh= 4.482E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.640E-10

      iter #   5 total cpu time :   558.7 secs   av.it.:   8.4
      thresh= 1.281E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.132E-12

      iter #   6 total cpu time :   574.3 secs   av.it.:   8.4
      thresh= 1.460E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.088E-13

      iter #   7 total cpu time :   588.5 secs   av.it.:   8.2
      thresh= 6.394E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.846E-14

      iter #   8 total cpu time :   609.7 secs   av.it.:   8.9
      thresh= 2.418E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.818E-15

     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) =       4.562872 [THz] =     152.201038 [cm-1]
     freq (    2) =       4.566013 [THz] =     152.305789 [cm-1]
     freq (    3) =       6.727463 [THz] =     224.403996 [cm-1]
 **************************************************************************

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

     freq (   1-   1) =        152.2  [cm-1]   --> B_1  D_3  S_3      
     freq (   2-   2) =        152.3  [cm-1]   --> A_1  D_1  S_1      
     freq (   3-   3) =        224.4  [cm-1]   --> B_2  D_4  S_4      
 
     init_run     :      0.54s CPU      0.55s WALL (       1 calls)
     electrons    :     79.71s CPU     86.34s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.39s CPU      0.39s WALL (       1 calls)

     Called by electrons:
     c_bands      :     79.67s CPU     86.31s WALL (       1 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (       2 calls)
     newd         :      0.35s CPU      0.38s WALL (       3 calls)

     Called by c_bands:
     init_us_2    :      0.35s CPU      0.39s WALL (    9504 calls)
     cegterg      :     71.82s CPU     77.25s WALL (     883 calls)

     Called by *egterg:
     cdiaghg      :     19.88s CPU     20.22s WALL (   12814 calls)
     h_psi        :    314.83s CPU    348.08s WALL (  146027 calls)
     s_psi        :     29.48s CPU     31.93s WALL (  292613 calls)
     g_psi        :      0.25s CPU      0.25s WALL (   11950 calls)

     Called by h_psi:
     h_psi:calbec :     10.73s CPU     11.98s WALL (  146027 calls)
     vloc_psi     :    285.62s CPU    315.65s WALL (  146027 calls)
     add_vuspsi   :     16.65s CPU     18.54s WALL (  146027 calls)

     General routines
     calbec       :     24.30s CPU     26.68s WALL (  316589 calls)
     fft          :      0.96s CPU      1.00s WALL (    1796 calls)
     ffts         :      0.11s CPU      0.12s WALL (    1592 calls)
     fftw         :    308.12s CPU    342.31s WALL ( 6745288 calls)
     interpolate  :      0.10s CPU      0.11s WALL (     284 calls)
     davcio       :      1.34s CPU      4.86s WALL (   74058 calls)
 
     Parallel routines
     fft_scatt_xy :     20.55s CPU     22.16s WALL ( 6748676 calls)
     fft_scatt_yz :    124.75s CPU    137.37s WALL ( 6748676 calls)
 
     PHONON       :   9m15.19s CPU  10m11.96s WALL

     INITIALIZATION: 
     phq_setup    :      0.20s CPU      0.22s WALL (       1 calls)
     phq_init     :     27.96s CPU     28.31s WALL (       1 calls)
 
     phq_init     :     27.96s CPU     28.31s WALL (       1 calls)
     set_drhoc    :      0.19s CPU      0.19s WALL (       3 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.70s CPU      0.71s WALL (       2 calls)
     newd         :      0.35s CPU      0.38s WALL (       3 calls)
     dvanqq       :      0.37s CPU      0.37s WALL (       1 calls)
     drho         :     23.43s CPU     23.69s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      3.79s CPU      3.83s WALL (       1 calls)
     phqscf       :    445.02s CPU    493.88s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.06s WALL (       1 calls)
 
     phqscf       :    445.02s CPU    493.88s WALL (       1 calls)
     solve_linter :    440.86s CPU    489.47s WALL (       3 calls)
     drhodv       :      4.15s CPU      4.27s WALL (       3 calls)
 
     dynmat0      :      3.79s CPU      3.83s WALL (       1 calls)
     dynmat_us    :      3.65s CPU      3.68s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.14s CPU      0.15s WALL (       1 calls)
 
     dynmat_us    :      3.65s CPU      3.68s WALL (       1 calls)
     addusdynmat  :      0.05s CPU      0.05s WALL (       1 calls)
 
     phqscf       :    445.02s CPU    493.88s WALL (       1 calls)
     solve_linter :    440.86s CPU    489.47s WALL (       3 calls)
 
     solve_linter :    440.86s CPU    489.47s WALL (       3 calls)
     dvqpsi_us    :     14.86s CPU     15.51s WALL (    1296 calls)
     ortho        :     11.96s CPU     12.29s WALL (   14256 calls)
     cgsolve      :    330.94s CPU    363.49s WALL (   14256 calls)
     incdrhoscf   :     36.14s CPU     40.34s WALL (   14256 calls)
     addusddens   :      1.83s CPU      1.84s WALL (      36 calls)
     vpsifft      :     27.68s CPU     31.67s WALL (   12960 calls)
     dv_of_drho   :      0.49s CPU      0.50s WALL (      33 calls)
     mix_pot      :      0.36s CPU      2.81s WALL (      33 calls)
     psymdvscf    :      0.14s CPU      0.15s WALL (      33 calls)
     newdq        :      4.23s CPU      4.25s WALL (      66 calls)
     adddvscf     :      8.14s CPU      8.80s WALL (   12960 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
     dvqpsi_us    :     14.86s CPU     15.51s WALL (    1296 calls)
     dvqpsi_us_on :     10.53s CPU     10.61s WALL (    1296 calls)
 
     cgsolve      :    330.94s CPU    363.49s WALL (   14256 calls)
     ch_psi       :    322.12s CPU    354.13s WALL (  132330 calls)
 
     ch_psi       :    322.12s CPU    354.13s WALL (  132330 calls)
     h_psi        :    314.83s CPU    348.08s WALL (  146027 calls)
     last         :     37.93s CPU     40.65s WALL (  132330 calls)
 
     h_psi        :    314.83s CPU    348.08s WALL (  146027 calls)
     add_vuspsi   :     16.65s CPU     18.54s WALL (  146027 calls)
 
     incdrhoscf   :     36.14s CPU     40.34s WALL (   14256 calls)
 
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
      General routines
     calbec       :     24.30s CPU     26.68s WALL (  316589 calls)
     fft          :      0.96s CPU      1.00s WALL (    1796 calls)
     ffts         :      0.11s CPU      0.12s WALL (    1592 calls)
     fftw         :    308.12s CPU    342.31s WALL ( 6745288 calls)
     davcio       :      1.34s CPU      4.86s WALL (   74058 calls)
     write_rec    :      0.09s CPU      1.47s WALL (      36 calls)
 
 
     PHONON       :   9m15.19s CPU  10m11.96s WALL

 
   This run was terminated on:  17: 5:43  15Jul2020            

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