
     Program PHONON v.6.5 starts on 15Jul2020 at 16:38: 7 

     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/nickel.save/
     file Ni.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     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=   -0.000020
     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 without 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.pbe-nd-rrkjus.UPF
     MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
     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    58.69340     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 >       7.36 MB

     Estimated total dynamical RAM >      29.46 MB

     Check: negative core charge=   -0.000020

     The potential is recalculated from file :
     /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/nickel.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 = 14.2

     total cpu time spent up to now is       75.3 secs

     End of band structure calculation

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

     the Fermi energy is    14.2603 ev

     Writing output data file /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/nickel.save/

     Fixed quantization axis for GGA:    -0.000000    0.479426    0.877583

     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-16
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Noncollinear calculation without 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.pbe-nd-rrkjus.UPF
     MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
     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 


     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       :   1m17.87s CPU   1m24.22s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    98.2 secs   av.it.:   5.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.808E-02

      iter #   2 total cpu time :   113.5 secs   av.it.:   8.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.047E+01

      iter #   3 total cpu time :   131.0 secs   av.it.:   8.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.232E-02

      iter #   4 total cpu time :   145.8 secs   av.it.:   6.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.197E-02

      iter #   5 total cpu time :   159.9 secs   av.it.:   6.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.916E-04

      iter #   6 total cpu time :   173.2 secs   av.it.:   5.7
      thresh= 1.384E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.724E-07

      iter #   7 total cpu time :   185.6 secs   av.it.:   5.8
      thresh= 6.102E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.754E-10

      iter #   8 total cpu time :   200.6 secs   av.it.:   6.4
      thresh= 1.938E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.805E-11

      iter #   9 total cpu time :   215.5 secs   av.it.:   6.4
      thresh= 5.296E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.476E-13

      iter #  10 total cpu time :   230.9 secs   av.it.:   7.4
      thresh= 3.841E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.364E-14

      iter #  11 total cpu time :   245.1 secs   av.it.:   6.7
      thresh= 2.089E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.612E-14

      iter #  12 total cpu time :   259.2 secs   av.it.:   6.0
      thresh= 1.270E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.795E-15

      iter #  13 total cpu time :   273.5 secs   av.it.:   6.1
      thresh= 8.243E-09 alpha_mix =  0.700 |ddv_scf|^2 =  8.564E-17

      iter #  14 total cpu time :   288.4 secs   av.it.:   6.7
      thresh= 9.254E-10 alpha_mix =  0.700 |ddv_scf|^2 =  4.805E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   300.9 secs   av.it.:   4.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.370E-06

      iter #   2 total cpu time :   317.9 secs   av.it.:   7.8
      thresh= 2.090E-04 alpha_mix =  0.700 |ddv_scf|^2 =  7.111E-08

      iter #   3 total cpu time :   334.8 secs   av.it.:   8.0
      thresh= 2.667E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.415E-09

      iter #   4 total cpu time :   349.4 secs   av.it.:   8.0
      thresh= 3.762E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.038E-11

      iter #   5 total cpu time :   365.4 secs   av.it.:   8.3
      thresh= 7.770E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.869E-13

      iter #   6 total cpu time :   382.6 secs   av.it.:   8.3
      thresh= 9.418E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.532E-14

      iter #   7 total cpu time :   394.1 secs   av.it.:   8.3
      thresh= 1.591E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.668E-15

      iter #   8 total cpu time :   412.3 secs   av.it.:   8.7
      thresh= 6.832E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.086E-17

      iter #   9 total cpu time :   427.6 secs   av.it.:   8.4
      thresh= 7.131E-10 alpha_mix =  0.700 |ddv_scf|^2 =  1.246E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   441.8 secs   av.it.:   4.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.354E-05

      iter #   2 total cpu time :   455.4 secs   av.it.:   8.3
      thresh= 7.317E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.848E-02

      iter #   3 total cpu time :   469.3 secs   av.it.:   5.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.157E-05

      iter #   4 total cpu time :   482.6 secs   av.it.:   6.5
      thresh= 8.460E-04 alpha_mix =  0.700 |ddv_scf|^2 =  7.425E-05

      iter #   5 total cpu time :   491.5 secs   av.it.:   5.8
      thresh= 8.617E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.650E-06

      iter #   6 total cpu time :   504.3 secs   av.it.:   5.9
      thresh= 1.911E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.567E-08

      iter #   7 total cpu time :   514.3 secs   av.it.:   6.1
      thresh= 1.889E-05 alpha_mix =  0.700 |ddv_scf|^2 =  5.069E-10

      iter #   8 total cpu time :   527.7 secs   av.it.:   6.5
      thresh= 2.252E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.080E-12

      iter #   9 total cpu time :   543.9 secs   av.it.:   7.6
      thresh= 1.039E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.893E-14

      iter #  10 total cpu time :   559.7 secs   av.it.:   8.2
      thresh= 1.376E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.174E-15

      iter #  11 total cpu time :   575.6 secs   av.it.:   8.6
      thresh= 4.662E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.070E-17

      iter #  12 total cpu time :   592.4 secs   av.it.:   8.4
      thresh= 7.120E-10 alpha_mix =  0.700 |ddv_scf|^2 =  3.223E-18

     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  -0.500000000   0.000000000   0.000000000
          3   0.500000000   0.000000000   0.000000000
          4   0.000000000   0.000000000  -0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.500000000 ) 

 **************************************************************************
     freq (    1) =       4.550355 [THz] =     151.783513 [cm-1]
     freq (    2) =       4.550439 [THz] =     151.786297 [cm-1]
     freq (    3) =       6.824990 [THz] =     227.657165 [cm-1]
 **************************************************************************

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

     freq (   1-   1) =        151.8  [cm-1]   --> A_1  D_1  S_1      
     freq (   2-   2) =        151.8  [cm-1]   --> B_2  D_4  S_4      
     freq (   3-   3) =        227.7  [cm-1]   --> B_1  D_3  S_3      
 
     init_run     :      0.17s CPU      0.18s WALL (       1 calls)
     electrons    :     69.44s CPU     75.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.01s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.14s CPU      0.14s WALL (       1 calls)

     Called by electrons:
     c_bands      :     69.41s CPU     75.08s WALL (       1 calls)
     v_of_rho     :      0.02s CPU      0.03s WALL (       2 calls)
     newd         :      0.03s CPU      0.03s WALL (       3 calls)

     Called by c_bands:
     init_us_2    :      0.30s CPU      0.33s WALL (    9936 calls)
     cegterg      :     62.69s CPU     67.45s WALL (     892 calls)

     Called by *egterg:
     cdiaghg      :     17.70s CPU     18.14s WALL (   13123 calls)
     h_psi        :    342.07s CPU    382.79s WALL (  145825 calls)
     s_psi        :     15.14s CPU     16.96s WALL (  292755 calls)
     g_psi        :      0.18s CPU      0.19s WALL (   12259 calls)

     Called by h_psi:
     h_psi:calbec :      8.89s CPU     10.02s WALL (  145825 calls)
     vloc_psi     :    323.54s CPU    361.91s WALL (  145825 calls)
     add_vuspsi   :      7.63s CPU      8.69s WALL (  145825 calls)

     General routines
     calbec       :     19.31s CPU     21.53s WALL (  317595 calls)
     fft          :      0.72s CPU      0.78s WALL (    1892 calls)
     ffts         :      0.11s CPU      0.12s WALL (    1608 calls)
     fftw         :    353.71s CPU    397.06s WALL ( 6892944 calls)
     interpolate  :      0.11s CPU      0.12s WALL (     300 calls)
     davcio       :      1.52s CPU      5.37s WALL (   78404 calls)
 
     Parallel routines
     fft_scatt_xy :     23.52s CPU     25.39s WALL ( 6896444 calls)
     fft_scatt_yz :    141.68s CPU    157.32s WALL ( 6896444 calls)
 
     PHONON       :   8m46.83s CPU   9m53.37s WALL

     INITIALIZATION: 
     phq_setup    :      0.07s CPU      0.09s WALL (       1 calls)
     phq_init     :      6.86s CPU      7.14s WALL (       1 calls)
 
     phq_init     :      6.86s CPU      7.14s WALL (       1 calls)
     set_drhoc    :      0.15s CPU      0.15s WALL (       3 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.34s CPU      0.34s WALL (       2 calls)
     newd         :      0.03s CPU      0.03s WALL (       3 calls)
     dvanqq       :      0.07s CPU      0.07s WALL (       1 calls)
     drho         :      5.39s CPU      5.64s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      1.19s CPU      1.22s WALL (       1 calls)
     phqscf       :    448.95s CPU    508.63s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.05s WALL (       1 calls)
 
     phqscf       :    448.95s CPU    508.63s WALL (       1 calls)
     solve_linter :    447.70s CPU    507.21s WALL (       3 calls)
     drhodv       :      1.24s CPU      1.30s WALL (       3 calls)
 
     dynmat0      :      1.19s CPU      1.22s WALL (       1 calls)
     dynmat_us    :      1.08s CPU      1.09s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.12s CPU      0.12s WALL (       1 calls)
 
     dynmat_us    :      1.08s CPU      1.09s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :    448.95s CPU    508.63s WALL (       1 calls)
     solve_linter :    447.70s CPU    507.21s WALL (       3 calls)
 
     solve_linter :    447.70s CPU    507.21s WALL (       3 calls)
     dvqpsi_us    :      7.63s CPU      8.33s WALL (    1296 calls)
     ortho        :      6.83s CPU      7.27s WALL (   15120 calls)
     cgsolve      :    346.14s CPU    387.37s WALL (   15120 calls)
     incdrhoscf   :     42.74s CPU     47.90s WALL (   15120 calls)
     addusddens   :      0.64s CPU      0.65s WALL (      38 calls)
     vpsifft      :     34.01s CPU     39.17s WALL (   13824 calls)
     dv_of_drho   :      0.55s CPU      0.58s WALL (      35 calls)
     mix_pot      :      0.49s CPU      3.05s WALL (      35 calls)
     psymdvscf    :      0.17s CPU      0.18s WALL (      35 calls)
     newdq        :      1.25s CPU      1.27s WALL (      70 calls)
     adddvscf     :      3.47s CPU      3.86s WALL (   13824 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
     dvqpsi_us    :      7.63s CPU      8.33s WALL (    1296 calls)
     dvqpsi_us_on :      2.55s CPU      2.62s WALL (    1296 calls)
 
     cgsolve      :    346.14s CPU    387.37s WALL (   15120 calls)
     ch_psi       :    339.04s CPU    379.48s WALL (  131810 calls)
 
     ch_psi       :    339.04s CPU    379.48s WALL (  131810 calls)
     h_psi        :    342.07s CPU    382.79s WALL (  145825 calls)
     last         :     27.73s CPU     30.75s WALL (  131810 calls)
 
     h_psi        :    342.07s CPU    382.79s WALL (  145825 calls)
     add_vuspsi   :      7.63s CPU      8.69s WALL (  145825 calls)
 
     incdrhoscf   :     42.74s CPU     47.90s WALL (   15120 calls)
 
     drhodvus     :      0.00s CPU      0.00s WALL (       3 calls)
 
      General routines
     calbec       :     19.31s CPU     21.53s WALL (  317595 calls)
     fft          :      0.72s CPU      0.78s WALL (    1892 calls)
     ffts         :      0.11s CPU      0.12s WALL (    1608 calls)
     fftw         :    353.71s CPU    397.06s WALL ( 6892944 calls)
     davcio       :      1.52s CPU      5.37s WALL (   78404 calls)
     write_rec    :      0.07s CPU      1.13s WALL (      38 calls)
 
 
     PHONON       :   8m46.83s CPU   9m53.37s WALL

 
   This run was terminated on:  16:48: 0  15Jul2020            

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