File: Ni2MnGa.hp.Mn.step2.out

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     Program HP v.6.3 starts on  4Feb2019 at 15:34:57 

     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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8

     =--------------------------------------------------------------------------=

       Calculation of Hubbard parameters from DFPT; please cite this program as

       I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)

     =--------------------------------------------------------------------------=

     Reading data from directory:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/Ni2MnGa.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s)  3D renormalized
               file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s)  3D renormalized
               file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s)  4S 3D renormalized
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         207     105     33                 5652     2016     371
     Max         208     106     35                 5656     2019     372
     Sum        1663     847    271                45239    16145    2975
 
     Generating pointlists ...
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    1
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    2
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    3

     Check: negative core charge=   -0.000006
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------
 

     bravais-lattice index     =             7
     lattice parameter (alat)  =        7.8000 (a.u.)
     unit-cell volume          =      335.5589 (a.u.)^3
     number of atoms/cell      =             4
     number of atomic types    =             3
     kinetic-energy cut-off    =         50.00 (Ry)
     charge density cut-off    =        400.00 (Ry)
     conv. thresh. for NSCF    =       1.0E-11
     conv. thresh. for chi     =       1.0E-08
     Input Hubbard parameters (in eV):
       U ( 1)                     =   1.00000E-08
       U ( 2)                     =   1.00000E-08

     celldm(1) =  7.80000  celldm(2) =  0.00000  celldm(3) =  1.41421
     celldm(4) =  0.00000  celldm(5) =  0.00000  celldm(6) =  0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  0.5000 -0.5000  0.7071 )  
               a(2) = (  0.5000  0.5000  0.7071 )  
               a(3) = ( -0.5000 -0.5000  0.7071 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000 -1.0000  0.0000 )  
               b(2) = (  0.0000  1.0000  0.7071 )  
               b(3) = ( -1.0000  0.0000  0.7071 )  

     Atoms inside the unit cell (Cartesian axes):
     site n.  atom      mass           positions (alat units)
        1      Mn     54.9380   tau(  1) = (  0.00000  0.00000  0.00000  )
        2      Ni     58.6930   tau(  2) = (  0.50000  0.00000  1.06066  )
        3      Ni     58.6930   tau(  3) = (  0.00000 -0.50000  1.06066  )
        4      Ga     69.7230   tau(  4) = (  0.00000  0.00000  0.70711  )

     Atom which will be perturbed:

        1      Mn     54.9380   tau( 1) = (  0.00000  0.00000  0.00000  )
 
     =====================================================================

                          PERTURBED ATOM #    1

     site n.  atom      mass           positions (alat units)
        1      Mn     54.9380   tau( 1) = (  0.00000  0.00000  0.00000  )
 
     =====================================================================

     The perturbed atom has a type which is unique!


     The grid of q-points ( 2, 2, 2)  (  4 q-points ) :
       N       xq(1)         xq(2)         xq(3)       wq
       1   0.000000000   0.000000000   0.000000000   0.125000000
       2   0.500000000   0.000000000  -0.353553381   0.500000000
       3   0.500000000  -0.500000000  -0.707106762   0.250000000
       4   0.000000000   0.000000000  -0.707106762   0.125000000


     =-------------------------------------------------------------=

     Calculation for q #   3 = (   0.5000000  -0.5000000  -0.7071068 )

     =-------------------------------------------------------------=

     Performing NSCF calculation at all points k and k+q...

     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         207     105     40                 5652     2016     492
     Max         208     106     43                 5656     2019     494
     Sum        1663     847    337                45239    16145    3943
 


     bravais-lattice index     =            7
     lattice parameter (alat)  =       7.8000  a.u.
     unit-cell volume          =     335.5589 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=           29
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)

     celldm(1)=   7.800000  celldm(2)=   0.000000  celldm(3)=   1.414214
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000  -0.500000   0.707107 )  
               a(2) = (   0.500000   0.500000   0.707107 )  
               a(3) = (  -0.500000  -0.500000   0.707107 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -1.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.707107 )  
               b(3) = ( -1.000000  0.000000  0.707107 )  


     PseudoPot. # 1 for Mn read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
     MD5 check sum: 61e28eea34dae291f95a967fe31318f1
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1187 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 


     PseudoPot. # 2 for Ni read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1195 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 


     PseudoPot. # 3 for Ga read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
     MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1205 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
        Mn            15.00    54.93800     Mn( 1.00)
        Ni            10.00    58.69300     Ni( 1.00)
        Ga            13.00    69.72300     Ga( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Mn           0.500
        Ni           0.500
        Ga           0.000


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Mn             2     0.0000   0.0000   0.0000   0.0000
        Ni             2     0.0000   0.0000   0.0000   0.0000



     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mn  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ni  tau(   2) = (   0.5000000   0.0000000   1.0606602  )
         3           Ni  tau(   3) = (   0.0000000  -0.5000000   1.0606602  )
         4           Ga  tau(   4) = (   0.0000000   0.0000000   0.7071068  )

     number of k points=    36  mv smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0156250
        k(    2) = (   0.5000000  -0.5000000  -0.7071068), wk =   0.0000000
        k(    3) = (  -0.2500000   0.0000000   0.1767767), wk =   0.1250000
        k(    4) = (   0.2500000  -0.5000000  -0.5303301), wk =   0.0000000
        k(    5) = (   0.5000000   0.0000000  -0.3535534), wk =   0.0625000
        k(    6) = (   1.0000000  -0.5000000  -1.0606601), wk =   0.0000000
        k(    7) = (  -0.2500000   0.2500000   0.3535534), wk =   0.0625000
        k(    8) = (   0.2500000  -0.2500000  -0.3535534), wk =   0.0000000
        k(    9) = (   0.5000000   0.2500000  -0.1767767), wk =   0.1250000
        k(   10) = (   1.0000000  -0.2500000  -0.8838835), wk =   0.0000000
        k(   11) = (   0.2500000   0.2500000   0.0000000), wk =   0.0312500
        k(   12) = (   0.7500000  -0.2500000  -0.7071068), wk =   0.0000000
        k(   13) = (   0.5000000  -0.5000000  -0.7071068), wk =   0.0156250
        k(   14) = (   1.0000000  -1.0000000  -1.4142135), wk =   0.0000000
        k(   15) = (   0.0000000   0.0000000   0.3535534), wk =   0.0312500
        k(   16) = (   0.5000000  -0.5000000  -0.3535534), wk =   0.0000000
        k(   17) = (   0.7500000   0.0000000  -0.1767767), wk =   0.1250000
        k(   18) = (   1.2500000  -0.5000000  -0.8838835), wk =   0.0000000
        k(   19) = (   0.5000000   0.0000000   0.0000000), wk =   0.0625000
        k(   20) = (   1.0000000  -0.5000000  -0.7071068), wk =   0.0000000
        k(   21) = (   0.7500000  -0.7500000  -0.7071068), wk =   0.0312500
        k(   22) = (   1.2500000  -1.2500000  -1.4142135), wk =   0.0000000
        k(   23) = (   0.5000000  -0.5000000  -0.3535534), wk =   0.0312500
        k(   24) = (   1.0000000  -1.0000000  -1.0606601), wk =   0.0000000
        k(   25) = (   0.0000000   0.0000000  -0.7071068), wk =   0.0156250
        k(   26) = (   0.5000000  -0.5000000  -1.4142135), wk =   0.0000000
        k(   27) = (   0.2500000   0.2500000  -0.3535534), wk =   0.0625000
        k(   28) = (   0.7500000  -0.2500000  -1.0606601), wk =   0.0000000
        k(   29) = (  -0.5000000   0.2500000   0.1767767), wk =   0.1250000
        k(   30) = (   0.0000000  -0.2500000  -0.5303301), wk =   0.0000000
        k(   31) = (  -0.2500000   0.2500000   0.0000000), wk =   0.0312500
        k(   32) = (   0.2500000  -0.2500000  -0.7071068), wk =   0.0000000
        k(   33) = (  -0.5000000  -0.5000000   0.7071068), wk =   0.0156250
        k(   34) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0000000
        k(   35) = (  -0.7500000  -0.7500000   0.7071068), wk =   0.0312500
        k(   36) = (  -0.2500000  -1.2500000   0.0000000), wk =   0.0000000

     Dense  grid:    45239 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:    16145 G-vectors     FFT dimensions: (  36,  36,  36)

     Estimated max dynamical RAM per process >      26.08 MB

     Estimated total dynamical RAM >     208.67 MB
     Generating pointlists ...

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density

     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.267  0.733  0.000  0.000  0.000
  0.733  0.267  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.138  0.862  0.000
  0.000  0.000  0.862  0.138  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.256  0.744  0.000  0.000  0.000
  0.744  0.256  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.153  0.847  0.000
  0.000  0.000  0.847  0.153  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.158  0.842  0.000  0.000  0.000
  0.842  0.158  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.188  0.812  0.000
  0.000  0.000  0.812  0.188  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are   37 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-11,  avg # of iterations = 14.1

     total cpu time spent up to now is       -1.0 secs

     End of band structure calculation

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -66.5000 -35.3610 -35.3610 -35.3610  -0.4421  -0.4421  -0.4421  -0.4134
    -0.4134   3.7133  10.4574  10.4574  10.6712  10.6712  10.6712  11.1741
    11.1741  11.1741  13.0424  13.0424  13.0424  13.0689  13.0689  13.1914
    13.1914  18.4395  18.7161  18.7161  18.7161

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3611 -35.3611  -0.4435  -0.4361  -0.4361  -0.4064
    -0.4064   4.5416   9.8548  10.2317  10.2317  10.9798  11.0299  11.0299
    11.3464  11.3464  12.5068  12.6559  12.6559  13.0250  13.0250  13.2718
    13.2718  15.2622  18.0310  18.0310  18.1552

          k = 0.2500-0.5000-0.5303 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -66.4999 -35.3627 -35.3612 -35.3612  -0.4454  -0.4321  -0.4321  -0.3975
    -0.3975   6.2859   7.6813  10.2006  10.2006  11.0165  11.0165  11.0466
    11.7998  11.7998  12.3010  12.3010  12.3717  13.0024  13.0024  13.2115
    13.2115  13.5779  17.8481  18.0339  18.0339

          k = 1.0000-0.5000-1.0607 (  2006 PWs)   bands (ev):

   -66.4999 -35.3627 -35.3612 -35.3612  -0.4454  -0.4321  -0.4321  -0.3975
    -0.3975   6.2859   7.6813  10.2006  10.2006  11.0165  11.0165  11.0466
    11.7998  11.7998  12.3010  12.3010  12.3717  13.0024  13.0024  13.2115
    13.2115  13.5779  17.8481  18.0339  18.0339

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.2500-0.2500-0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 1.0000-0.2500-0.8839 (  1997 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3611 -35.3611  -0.4435  -0.4361  -0.4361  -0.4064
    -0.4064   4.5416   9.8548  10.2317  10.2317  10.9798  11.0299  11.0299
    11.3464  11.3464  12.5068  12.6559  12.6559  13.0250  13.0250  13.2718
    13.2718  15.2622  18.0310  18.0310  18.1552

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.7500-0.2500-0.7071 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 1.0000-1.0000-1.4142 (  1989 PWs)   bands (ev):

   -66.5000 -35.3610 -35.3610 -35.3610  -0.4421  -0.4421  -0.4421  -0.4134
    -0.4134   3.7133  10.4574  10.4574  10.6712  10.6712  10.6712  11.1741
    11.1741  11.1741  13.0424  13.0424  13.0424  13.0689  13.0689  13.1914
    13.1914  18.4395  18.7161  18.7161  18.7161

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 1.2500-0.5000-0.8839 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 1.0000-0.5000-0.7071 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 1.2500-1.2500-1.4142 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 1.0000-1.0000-1.0607 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.5000-0.5000-1.4142 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.2500 0.2500-0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.7500-0.2500-1.0607 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k =-0.5000 0.2500 0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.0000-0.2500-0.5303 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k =-0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.2500-0.2500-0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k =-0.5000-0.5000 0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.0000-1.0000 0.0000 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k =-0.7500-0.7500 0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k =-0.2500-1.2500 0.0000 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -62.7248 -31.6802 -31.6802 -31.6802  -0.4584  -0.4584  -0.4584  -0.4263
    -0.4263   3.7819  10.8461  10.8461  10.8461  11.2113  11.2113  12.6263
    12.6263  12.6263  13.4938  13.4938  14.0106  14.0106  14.0106  15.7368
    15.7368  18.7328  18.7328  18.7328  18.7885

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6803 -31.6803  -0.4599  -0.4525  -0.4525  -0.4200
    -0.4200   4.6006  10.0493  10.8442  10.8442  11.5539  11.5539  12.4171
    12.4219  12.4219  12.7280  12.9378  12.9378  14.4431  14.4431  15.5382
    15.5382  16.6897  18.3767  18.8022  18.8022

          k = 0.2500-0.5000-0.5303 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -62.7247 -31.6826 -31.6804 -31.6804  -0.4620  -0.4484  -0.4484  -0.4118
    -0.4118   6.2612   7.9567  10.9530  10.9530  11.9304  12.0064  12.0064
    12.0464  12.0464  12.5316  12.5316  12.5696  14.5395  14.5395  15.6193
    15.6591  15.6591  17.8951  18.7598  18.7598

          k = 1.0000-0.5000-1.0607 (  2006 PWs)   bands (ev):

   -62.7247 -31.6826 -31.6804 -31.6804  -0.4620  -0.4484  -0.4484  -0.4118
    -0.4118   6.2612   7.9567  10.9530  10.9530  11.9304  12.0064  12.0064
    12.0464  12.0464  12.5316  12.5316  12.5696  14.5395  14.5395  15.6193
    15.6591  15.6591  17.8951  18.7598  18.7598

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.2500-0.2500-0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 1.0000-0.2500-0.8839 (  1997 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6803 -31.6803  -0.4599  -0.4525  -0.4525  -0.4200
    -0.4200   4.6006  10.0493  10.8442  10.8442  11.5539  11.5539  12.4171
    12.4219  12.4219  12.7280  12.9378  12.9378  14.4431  14.4431  15.5382
    15.5382  16.6897  18.3767  18.8022  18.8022

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.7500-0.2500-0.7071 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 1.0000-1.0000-1.4142 (  1989 PWs)   bands (ev):

   -62.7248 -31.6802 -31.6802 -31.6802  -0.4584  -0.4584  -0.4584  -0.4263
    -0.4263   3.7819  10.8461  10.8461  10.8461  11.2113  11.2113  12.6263
    12.6263  12.6263  13.4938  13.4938  14.0106  14.0106  14.0106  15.7368
    15.7368  18.7328  18.7328  18.7328  18.7885

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 1.2500-0.5000-0.8839 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 1.0000-0.5000-0.7071 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 1.2500-1.2500-1.4142 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 1.0000-1.0000-1.0607 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.5000-0.5000-1.4142 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.2500 0.2500-0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.7500-0.2500-1.0607 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k =-0.5000 0.2500 0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.0000-0.2500-0.5303 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k =-0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.2500-0.2500-0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k =-0.5000-0.5000 0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.0000-1.0000 0.0000 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k =-0.7500-0.7500 0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k =-0.2500-1.2500 0.0000 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

     the Fermi energy is    14.2239 ev

     Writing output data file Ni2MnGa.save/
     Done!

                   WRITING LINEAR-RESPONSE SUMMARY:


     Number of symmetries in the small group of q, nsymq =  8
      + the symmetry q -> -q+G 

     Symmetry matrices (and vectors of fractional translations if f/=0):

     isym =  1     identity                                     

     cryst.   s( 1) = (     1          0          0      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  2     180 deg rotation - cart. axis [0,0,1]        

     cryst.   s( 2) = (    -1          1          1      )
                      (     0          0          1      )
                      (     0          1          0      )

     cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  3     180 deg rotation - cart. axis [1,1,0]        

     cryst.   s( 3) = (    -1          0          0      )
                      (     0          0         -1      )
                      (     0         -1          0      )

     cart.    s( 3) = (  0.0000000  1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  4     180 deg rotation - cart. axis [1,-1,0]       

     cryst.   s( 4) = (     1         -1         -1      )
                      (     0         -1          0      )
                      (     0          0         -1      )

     cart.    s( 4) = (  0.0000000 -1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  5     inversion                                    

     cryst.   s( 5) = (    -1          0          0      )
                      (     0         -1          0      )
                      (     0          0         -1      )

     cart.    s( 5) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  6     inv. 180 deg rotation - cart. axis [0,0,1]   

     cryst.   s( 6) = (     1         -1         -1      )
                      (     0          0         -1      )
                      (     0         -1          0      )

     cart.    s( 6) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  7     inv. 180 deg rotation - cart. axis [1,1,0]   

     cryst.   s( 7) = (     1          0          0      )
                      (     0          0          1      )
                      (     0          1          0      )

     cart.    s( 7) = (  0.0000000 -1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  8     inv. 180 deg rotation - cart. axis [1,-1,0]  

     cryst.   s( 8) = (    -1          1          1      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s( 8) = (  0.0000000  1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     This transformation sends q -> -q+G

     isym =  9     identity                                     

     cryst.   s( 9) = (     1          0          0      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s( 9) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     G cutoff =  616.4381  (   5656 G-vectors)     FFT grid: ( 50, 50, 50)
     G cutoff =  308.2190  (   2019 G-vectors)  smooth grid: ( 36, 36, 36)

     Number of k (and k+q if q/=0) points =    72  mv smearing, width (Ry) =  0.0100

                       cart. coord. (in units 2pi/alat)
        k (    1) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (    2) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0000000
        k (    3) = (  -0.2500000   0.0000000   0.1767767), wk = 0.1250000
        k (    4) = (   0.2500000  -0.5000000  -0.5303301), wk = 0.0000000
        k (    5) = (   0.5000000   0.0000000  -0.3535534), wk = 0.0625000
        k (    6) = (   1.0000000  -0.5000000  -1.0606601), wk = 0.0000000
        k (    7) = (  -0.2500000   0.2500000   0.3535534), wk = 0.0625000
        k (    8) = (   0.2500000  -0.2500000  -0.3535534), wk = 0.0000000
        k (    9) = (   0.5000000   0.2500000  -0.1767767), wk = 0.1250000
        k (   10) = (   1.0000000  -0.2500000  -0.8838835), wk = 0.0000000
        k (   11) = (   0.2500000   0.2500000   0.0000000), wk = 0.0312500
        k (   12) = (   0.7500000  -0.2500000  -0.7071068), wk = 0.0000000
        k (   13) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0156250
        k (   14) = (   1.0000000  -1.0000000  -1.4142135), wk = 0.0000000
        k (   15) = (   0.0000000   0.0000000   0.3535534), wk = 0.0312500
        k (   16) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0000000
        k (   17) = (   0.7500000   0.0000000  -0.1767767), wk = 0.1250000
        k (   18) = (   1.2500000  -0.5000000  -0.8838835), wk = 0.0000000
        k (   19) = (   0.5000000   0.0000000   0.0000000), wk = 0.0625000
        k (   20) = (   1.0000000  -0.5000000  -0.7071068), wk = 0.0000000
        k (   21) = (   0.7500000  -0.7500000  -0.7071068), wk = 0.0312500
        k (   22) = (   1.2500000  -1.2500000  -1.4142135), wk = 0.0000000
        k (   23) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0312500
        k (   24) = (   1.0000000  -1.0000000  -1.0606601), wk = 0.0000000
        k (   25) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0156250
        k (   26) = (   0.5000000  -0.5000000  -1.4142135), wk = 0.0000000
        k (   27) = (   0.2500000   0.2500000  -0.3535534), wk = 0.0625000
        k (   28) = (   0.7500000  -0.2500000  -1.0606601), wk = 0.0000000
        k (   29) = (  -0.5000000   0.2500000   0.1767767), wk = 0.1250000
        k (   30) = (   0.0000000  -0.2500000  -0.5303301), wk = 0.0000000
        k (   31) = (  -0.2500000   0.2500000   0.0000000), wk = 0.0312500
        k (   32) = (   0.2500000  -0.2500000  -0.7071068), wk = 0.0000000
        k (   33) = (  -0.5000000  -0.5000000   0.7071068), wk = 0.0156250
        k (   34) = (   0.0000000  -1.0000000   0.0000000), wk = 0.0000000
        k (   35) = (  -0.7500000  -0.7500000   0.7071068), wk = 0.0312500
        k (   36) = (  -0.2500000  -1.2500000   0.0000000), wk = 0.0000000
        k (   37) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (   38) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0000000
        k (   39) = (  -0.2500000   0.0000000   0.1767767), wk = 0.1250000
        k (   40) = (   0.2500000  -0.5000000  -0.5303301), wk = 0.0000000
        k (   41) = (   0.5000000   0.0000000  -0.3535534), wk = 0.0625000
        k (   42) = (   1.0000000  -0.5000000  -1.0606601), wk = 0.0000000
        k (   43) = (  -0.2500000   0.2500000   0.3535534), wk = 0.0625000
        k (   44) = (   0.2500000  -0.2500000  -0.3535534), wk = 0.0000000
        k (   45) = (   0.5000000   0.2500000  -0.1767767), wk = 0.1250000
        k (   46) = (   1.0000000  -0.2500000  -0.8838835), wk = 0.0000000
        k (   47) = (   0.2500000   0.2500000   0.0000000), wk = 0.0312500
        k (   48) = (   0.7500000  -0.2500000  -0.7071068), wk = 0.0000000
        k (   49) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0156250
        k (   50) = (   1.0000000  -1.0000000  -1.4142135), wk = 0.0000000
        k (   51) = (   0.0000000   0.0000000   0.3535534), wk = 0.0312500
        k (   52) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0000000
        k (   53) = (   0.7500000   0.0000000  -0.1767767), wk = 0.1250000
        k (   54) = (   1.2500000  -0.5000000  -0.8838835), wk = 0.0000000
        k (   55) = (   0.5000000   0.0000000   0.0000000), wk = 0.0625000
        k (   56) = (   1.0000000  -0.5000000  -0.7071068), wk = 0.0000000
        k (   57) = (   0.7500000  -0.7500000  -0.7071068), wk = 0.0312500
        k (   58) = (   1.2500000  -1.2500000  -1.4142135), wk = 0.0000000
        k (   59) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0312500
        k (   60) = (   1.0000000  -1.0000000  -1.0606601), wk = 0.0000000
        k (   61) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0156250
        k (   62) = (   0.5000000  -0.5000000  -1.4142135), wk = 0.0000000
        k (   63) = (   0.2500000   0.2500000  -0.3535534), wk = 0.0625000
        k (   64) = (   0.7500000  -0.2500000  -1.0606601), wk = 0.0000000
        k (   65) = (  -0.5000000   0.2500000   0.1767767), wk = 0.1250000
        k (   66) = (   0.0000000  -0.2500000  -0.5303301), wk = 0.0000000
        k (   67) = (  -0.2500000   0.2500000   0.0000000), wk = 0.0312500
        k (   68) = (   0.2500000  -0.2500000  -0.7071068), wk = 0.0000000
        k (   69) = (  -0.5000000  -0.5000000   0.7071068), wk = 0.0156250
        k (   70) = (   0.0000000  -1.0000000   0.0000000), wk = 0.0000000
        k (   71) = (  -0.7500000  -0.7500000   0.7071068), wk = 0.0312500
        k (   72) = (  -0.2500000  -1.2500000   0.0000000), wk = 0.0000000

                       cryst. coord.
        k (    1) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (    2) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0000000
        k (    3) = (   0.0000000   0.0000000   0.2500000), wk = 0.1250000
        k (    4) = (   0.0000000  -0.5000000  -0.2500000), wk = 0.0000000
        k (    5) = (   0.0000000   0.0000000  -0.5000000), wk = 0.0625000
        k (    6) = (   0.0000000  -0.5000000  -1.0000000), wk = 0.0000000
        k (    7) = (   0.0000000   0.2500000   0.2500000), wk = 0.0625000
        k (    8) = (   0.0000000  -0.2500000  -0.2500000), wk = 0.0000000
        k (    9) = (   0.0000000   0.2500000  -0.5000000), wk = 0.1250000
        k (   10) = (   0.0000000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   11) = (   0.0000000   0.2500000  -0.2500000), wk = 0.0312500
        k (   12) = (   0.0000000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   13) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   14) = (   0.0000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   15) = (   0.2500000   0.2500000   0.2500000), wk = 0.0312500
        k (   16) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   17) = (   0.2500000   0.2500000  -0.5000000), wk = 0.1250000
        k (   18) = (   0.2500000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   19) = (   0.2500000   0.2500000  -0.2500000), wk = 0.0625000
        k (   20) = (   0.2500000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   21) = (   0.2500000  -0.5000000  -0.5000000), wk = 0.0312500
        k (   22) = (   0.2500000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   23) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0312500
        k (   24) = (   0.2500000  -0.7500000  -0.7500000), wk = 0.0000000
        k (   25) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   26) = (  -0.5000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   27) = (  -0.2500000   0.0000000  -0.5000000), wk = 0.0625000
        k (   28) = (  -0.2500000  -0.5000000  -1.0000000), wk = 0.0000000
        k (   29) = (  -0.2500000   0.0000000   0.2500000), wk = 0.1250000
        k (   30) = (  -0.2500000  -0.5000000  -0.2500000), wk = 0.0000000
        k (   31) = (  -0.2500000   0.0000000   0.0000000), wk = 0.0312500
        k (   32) = (  -0.2500000  -0.5000000  -0.5000000), wk = 0.0000000
        k (   33) = (   0.5000000   0.0000000   1.0000000), wk = 0.0156250
        k (   34) = (   0.5000000  -0.5000000   0.5000000), wk = 0.0000000
        k (   35) = (   0.5000000  -0.2500000   1.2500000), wk = 0.0312500
        k (   36) = (   0.5000000  -0.7500000   0.7500000), wk = 0.0000000
        k (   37) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (   38) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0000000
        k (   39) = (   0.0000000   0.0000000   0.2500000), wk = 0.1250000
        k (   40) = (   0.0000000  -0.5000000  -0.2500000), wk = 0.0000000
        k (   41) = (   0.0000000   0.0000000  -0.5000000), wk = 0.0625000
        k (   42) = (   0.0000000  -0.5000000  -1.0000000), wk = 0.0000000
        k (   43) = (   0.0000000   0.2500000   0.2500000), wk = 0.0625000
        k (   44) = (   0.0000000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   45) = (   0.0000000   0.2500000  -0.5000000), wk = 0.1250000
        k (   46) = (   0.0000000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   47) = (   0.0000000   0.2500000  -0.2500000), wk = 0.0312500
        k (   48) = (   0.0000000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   49) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   50) = (   0.0000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   51) = (   0.2500000   0.2500000   0.2500000), wk = 0.0312500
        k (   52) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   53) = (   0.2500000   0.2500000  -0.5000000), wk = 0.1250000
        k (   54) = (   0.2500000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   55) = (   0.2500000   0.2500000  -0.2500000), wk = 0.0625000
        k (   56) = (   0.2500000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   57) = (   0.2500000  -0.5000000  -0.5000000), wk = 0.0312500
        k (   58) = (   0.2500000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   59) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0312500
        k (   60) = (   0.2500000  -0.7500000  -0.7500000), wk = 0.0000000
        k (   61) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   62) = (  -0.5000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   63) = (  -0.2500000   0.0000000  -0.5000000), wk = 0.0625000
        k (   64) = (  -0.2500000  -0.5000000  -1.0000000), wk = 0.0000000
        k (   65) = (  -0.2500000   0.0000000   0.2500000), wk = 0.1250000
        k (   66) = (  -0.2500000  -0.5000000  -0.2500000), wk = 0.0000000
        k (   67) = (  -0.2500000   0.0000000   0.0000000), wk = 0.0312500
        k (   68) = (  -0.2500000  -0.5000000  -0.5000000), wk = 0.0000000
        k (   69) = (   0.5000000   0.0000000   1.0000000), wk = 0.0156250
        k (   70) = (   0.5000000  -0.5000000   0.5000000), wk = 0.0000000
        k (   71) = (   0.5000000  -0.2500000   1.2500000), wk = 0.0312500
        k (   72) = (   0.5000000  -0.7500000   0.7500000), wk = 0.0000000

     Atomic wfc used for the DFT+U projector are orthogonalized

     Total time spent up to now is:
     HP           :     11.21s CPU     11.79s WALL

      =--------------------------------------------=
             START SOLVING THE LINEAR SYSTEM
      =--------------------------------------------=

      atom #  1   q point #   3   iter #   1
      chi:   1  -0.7946855091
      chi:   2  -0.0000000000
      chi:   3  -0.0000000000
      Average number of iter. to solve lin. system:   38.9
      Total CPU time :    20.8 s

      atom #  1   q point #   3   iter #   2
      chi:   1   1.9344389518   residue:    2.7291244609
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   18.9
      Total CPU time :    25.6 s

      atom #  1   q point #   3   iter #   3
      chi:   1  -0.1247644906   residue:    2.0592034424
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   17.0
      Total CPU time :    30.0 s

      atom #  1   q point #   3   iter #   4
      chi:   1  -0.1633072947   residue:    0.0385428041
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.2
      Total CPU time :    34.9 s

      atom #  1   q point #   3   iter #   5
      chi:   1  -0.1510297545   residue:    0.0122775402
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   18.0
      Total CPU time :    39.6 s

      atom #  1   q point #   3   iter #   6
      chi:   1  -0.1535850140   residue:    0.0025552595
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.6
      Total CPU time :    44.7 s

      atom #  1   q point #   3   iter #   7
      chi:   1  -0.1562755511   residue:    0.0026905371
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   21.3
      Total CPU time :    50.0 s

      atom #  1   q point #   3   iter #   8
      chi:   1  -0.1568145629   residue:    0.0005390119
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.7
      Total CPU time :    55.3 s

      atom #  1   q point #   3   iter #   9
      chi:   1  -0.1569721288   residue:    0.0001575659
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.5
      Total CPU time :    60.4 s

      atom #  1   q point #   3   iter #  10
      chi:   1  -0.1570305756   residue:    0.0000584468
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.8
      Total CPU time :    65.4 s

      atom #  1   q point #   3   iter #  11
      chi:   1  -0.1570481671   residue:    0.0000175915
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.5
      Total CPU time :    70.6 s

      atom #  1   q point #   3   iter #  12
      chi:   1  -0.1570375841   residue:    0.0000105830
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.0
      Total CPU time :    75.6 s

      atom #  1   q point #   3   iter #  13
      chi:   1  -0.1570348741   residue:    0.0000027100
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.2
      Total CPU time :    80.7 s

      atom #  1   q point #   3   iter #  14
      chi:   1  -0.1570333555   residue:    0.0000015186
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   21.0
      Total CPU time :    86.0 s

      atom #  1   q point #   3   iter #  15
      chi:   1  -0.1570329954   residue:    0.0000003602
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.3
      Total CPU time :    91.2 s

      atom #  1   q point #   3   iter #  16
      chi:   1  -0.1570327975   residue:    0.0000001978
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   21.3
      Total CPU time :    96.5 s

      atom #  1   q point #   3   iter #  17
      chi:   1  -0.1570327063   residue:    0.0000000912
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   21.5
      Total CPU time :   101.9 s

      atom #  1   q point #   3   iter #  18
      chi:   1  -0.1570327787   residue:    0.0000000724
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.2
      Total CPU time :   107.0 s

      atom #  1   q point #   3   iter #  19
      chi:   1  -0.1570327302   residue:    0.0000000485
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.2
      Total CPU time :   111.9 s

      atom #  1   q point #   3   iter #  20
      chi:   1  -0.1570327089   residue:    0.0000000214
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   21.8
      Total CPU time :   117.3 s

      atom #  1   q point #   3   iter #  21
      chi:   1  -0.1570327132   residue:    0.0000000044
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.9
      Total CPU time :   122.4 s
      
      =--------------------------------------------=
             CONVERGENCE HAS BEEN REACHED
      =--------------------------------------------=


     =-------------------------------------------------------------=

     Calculation for q #   4 = (   0.0000000   0.0000000  -0.7071068 )

     =-------------------------------------------------------------=

     Performing NSCF calculation at all points k and k+q...
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         207     105     37                 5652     2016     433
     Max         208     106     38                 5656     2019     436
     Sum        1663     847    301                45239    16145    3479
 


     bravais-lattice index     =            7
     lattice parameter (alat)  =       7.8000  a.u.
     unit-cell volume          =     335.5589 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=           29
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)

     celldm(1)=   7.800000  celldm(2)=   0.000000  celldm(3)=   1.414214
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000  -0.500000   0.707107 )  
               a(2) = (   0.500000   0.500000   0.707107 )  
               a(3) = (  -0.500000  -0.500000   0.707107 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -1.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.707107 )  
               b(3) = ( -1.000000  0.000000  0.707107 )  


     PseudoPot. # 1 for Mn read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
     MD5 check sum: 61e28eea34dae291f95a967fe31318f1
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1187 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 


     PseudoPot. # 2 for Ni read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1195 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 


     PseudoPot. # 3 for Ga read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
     MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1205 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
        Mn            15.00    54.93800     Mn( 1.00)
        Ni            10.00    58.69300     Ni( 1.00)
        Ga            13.00    69.72300     Ga( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Mn           0.500
        Ni           0.500
        Ga           0.000


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Mn             2     0.0000   0.0000   0.0000   0.0000
        Ni             2     0.0000   0.0000   0.0000   0.0000



     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mn  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ni  tau(   2) = (   0.5000000   0.0000000   1.0606602  )
         3           Ni  tau(   3) = (   0.0000000  -0.5000000   1.0606602  )
         4           Ga  tau(   4) = (   0.0000000   0.0000000   0.7071068  )

     number of k points=    26  mv smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0156250
        k(    2) = (   0.0000000   0.0000000  -0.7071068), wk =   0.0000000
        k(    3) = (  -0.2500000   0.0000000   0.1767767), wk =   0.1250000
        k(    4) = (  -0.2500000   0.0000000  -0.5303301), wk =   0.0000000
        k(    5) = (   0.5000000   0.0000000  -0.3535534), wk =   0.0625000
        k(    6) = (   0.5000000   0.0000000  -1.0606601), wk =   0.0000000
        k(    7) = (  -0.2500000   0.2500000   0.3535534), wk =   0.1250000
        k(    8) = (  -0.2500000   0.2500000  -0.3535534), wk =   0.0000000
        k(    9) = (   0.5000000   0.2500000  -0.1767767), wk =   0.2500000
        k(   10) = (   0.5000000   0.2500000  -0.8838835), wk =   0.0000000
        k(   11) = (   0.2500000   0.2500000   0.0000000), wk =   0.0625000
        k(   12) = (   0.2500000   0.2500000  -0.7071068), wk =   0.0000000
        k(   13) = (   0.5000000  -0.5000000  -0.7071068), wk =   0.0312500
        k(   14) = (   0.5000000  -0.5000000  -1.4142135), wk =   0.0000000
        k(   15) = (   0.0000000   0.0000000   0.3535534), wk =   0.0312500
        k(   16) = (   0.0000000   0.0000000  -0.3535534), wk =   0.0000000
        k(   17) = (   0.7500000   0.0000000  -0.1767767), wk =   0.1250000
        k(   18) = (   0.7500000   0.0000000  -0.8838835), wk =   0.0000000
        k(   19) = (   0.5000000   0.0000000   0.0000000), wk =   0.0625000
        k(   20) = (   0.5000000   0.0000000  -0.7071068), wk =   0.0000000
        k(   21) = (   0.7500000  -0.7500000  -0.7071068), wk =   0.0625000
        k(   22) = (   0.7500000  -0.7500000  -1.4142135), wk =   0.0000000
        k(   23) = (   0.5000000  -0.5000000  -0.3535534), wk =   0.0312500
        k(   24) = (   0.5000000  -0.5000000  -1.0606601), wk =   0.0000000
        k(   25) = (   0.0000000   0.0000000  -0.7071068), wk =   0.0156250
        k(   26) = (   0.0000000   0.0000000  -1.4142135), wk =   0.0000000

     Dense  grid:    45239 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:    16145 G-vectors     FFT dimensions: (  36,  36,  36)

     Estimated max dynamical RAM per process >      26.01 MB

     Estimated total dynamical RAM >     208.11 MB
     Generating pointlists ...

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density

     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.267  0.733  0.000  0.000  0.000
  0.733  0.267  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.138  0.862  0.000
  0.000  0.000  0.862  0.138  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.256  0.744  0.000  0.000  0.000
  0.744  0.256  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.153  0.847  0.000
  0.000  0.000  0.847  0.153  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.158  0.842  0.000  0.000  0.000
  0.842  0.158  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.188  0.812  0.000
  0.000  0.000  0.812  0.188  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are   37 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-11,  avg # of iterations = 14.2

     total cpu time spent up to now is       -1.0 secs

     End of band structure calculation

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -66.5000 -35.3610 -35.3610 -35.3610  -0.4421  -0.4421  -0.4421  -0.4134
    -0.4134   3.7133  10.4574  10.4574  10.6712  10.6712  10.6712  11.1741
    11.1741  11.1741  13.0424  13.0424  13.0424  13.0689  13.0689  13.1914
    13.1914  18.4395  18.7161  18.7161  18.7161

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3611 -35.3611  -0.4435  -0.4361  -0.4361  -0.4064
    -0.4064   4.5416   9.8548  10.2317  10.2317  10.9798  11.0299  11.0299
    11.3464  11.3464  12.5068  12.6559  12.6559  13.0250  13.0250  13.2718
    13.2718  15.2622  18.0310  18.0310  18.1552

          k =-0.2500 0.0000-0.5303 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -66.4999 -35.3627 -35.3612 -35.3612  -0.4454  -0.4321  -0.4321  -0.3975
    -0.3975   6.2859   7.6813  10.2006  10.2006  11.0165  11.0165  11.0466
    11.7998  11.7998  12.3010  12.3010  12.3717  13.0024  13.0024  13.2115
    13.2115  13.5779  17.8481  18.0339  18.0339

          k = 0.5000 0.0000-1.0607 (  2006 PWs)   bands (ev):

   -66.4999 -35.3627 -35.3612 -35.3612  -0.4454  -0.4321  -0.4321  -0.3975
    -0.3975   6.2859   7.6813  10.2006  10.2006  11.0165  11.0165  11.0466
    11.7998  11.7998  12.3010  12.3010  12.3717  13.0024  13.0024  13.2115
    13.2115  13.5779  17.8481  18.0339  18.0339

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k =-0.2500 0.2500-0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.5000 0.2500-0.8839 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.2500 0.2500-0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.5000-0.5000-1.4142 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.0000 0.0000-0.3536 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

          k = 0.7500 0.0000-0.8839 (  1997 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3611 -35.3611  -0.4435  -0.4361  -0.4361  -0.4064
    -0.4064   4.5416   9.8548  10.2317  10.2317  10.9798  11.0299  11.0299
    11.3464  11.3464  12.5068  12.6559  12.6559  13.0250  13.0250  13.2718
    13.2718  15.2622  18.0310  18.0310  18.1552

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.5000 0.0000-0.7071 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 0.7500-0.7500-1.4142 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 0.5000-0.5000-1.0607 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

          k = 0.0000 0.0000-1.4142 (  1989 PWs)   bands (ev):

   -66.5000 -35.3610 -35.3610 -35.3610  -0.4421  -0.4421  -0.4421  -0.4134
    -0.4134   3.7133  10.4574  10.4574  10.6712  10.6712  10.6712  11.1741
    11.1741  11.1741  13.0424  13.0424  13.0424  13.0689  13.0689  13.1914
    13.1914  18.4395  18.7161  18.7161  18.7161

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -62.7248 -31.6802 -31.6802 -31.6802  -0.4584  -0.4584  -0.4584  -0.4263
    -0.4263   3.7819  10.8461  10.8461  10.8461  11.2113  11.2113  12.6263
    12.6263  12.6263  13.4938  13.4938  14.0106  14.0106  14.0106  15.7368
    15.7368  18.7328  18.7328  18.7328  18.7885

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6803 -31.6803  -0.4599  -0.4525  -0.4525  -0.4200
    -0.4200   4.6006  10.0493  10.8442  10.8442  11.5539  11.5539  12.4171
    12.4219  12.4219  12.7280  12.9378  12.9378  14.4431  14.4431  15.5382
    15.5382  16.6897  18.3767  18.8022  18.8022

          k =-0.2500 0.0000-0.5303 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -62.7247 -31.6826 -31.6804 -31.6804  -0.4620  -0.4484  -0.4484  -0.4118
    -0.4118   6.2612   7.9567  10.9530  10.9530  11.9304  12.0064  12.0064
    12.0464  12.0464  12.5316  12.5316  12.5696  14.5395  14.5395  15.6193
    15.6591  15.6591  17.8951  18.7598  18.7598

          k = 0.5000 0.0000-1.0607 (  2006 PWs)   bands (ev):

   -62.7247 -31.6826 -31.6804 -31.6804  -0.4620  -0.4484  -0.4484  -0.4118
    -0.4118   6.2612   7.9567  10.9530  10.9530  11.9304  12.0064  12.0064
    12.0464  12.0464  12.5316  12.5316  12.5696  14.5395  14.5395  15.6193
    15.6591  15.6591  17.8951  18.7598  18.7598

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k =-0.2500 0.2500-0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.5000 0.2500-0.8839 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.2500 0.2500-0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.5000-0.5000-1.4142 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.0000 0.0000-0.3536 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

          k = 0.7500 0.0000-0.8839 (  1997 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6803 -31.6803  -0.4599  -0.4525  -0.4525  -0.4200
    -0.4200   4.6006  10.0493  10.8442  10.8442  11.5539  11.5539  12.4171
    12.4219  12.4219  12.7280  12.9378  12.9378  14.4431  14.4431  15.5382
    15.5382  16.6897  18.3767  18.8022  18.8022

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.5000 0.0000-0.7071 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 0.7500-0.7500-1.4142 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 0.5000-0.5000-1.0607 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

          k = 0.0000 0.0000-1.4142 (  1989 PWs)   bands (ev):

   -62.7248 -31.6802 -31.6802 -31.6802  -0.4584  -0.4584  -0.4584  -0.4263
    -0.4263   3.7819  10.8461  10.8461  10.8461  11.2113  11.2113  12.6263
    12.6263  12.6263  13.4938  13.4938  14.0106  14.0106  14.0106  15.7368
    15.7368  18.7328  18.7328  18.7328  18.7885

     the Fermi energy is    14.2239 ev

     Writing output data file Ni2MnGa.save/
     Done!

                   WRITING LINEAR-RESPONSE SUMMARY:


     Number of symmetries in the small group of q, nsymq = 16
      + the symmetry q -> -q+G 

     Symmetry matrices (and vectors of fractional translations if f/=0):

     isym =  1     identity                                     

     cryst.   s( 1) = (     1          0          0      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  2     180 deg rotation - cart. axis [0,0,1]        

     cryst.   s( 2) = (    -1          1          1      )
                      (     0          0          1      )
                      (     0          1          0      )

     cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  3     180 deg rotation - cart. axis [1,1,0]        

     cryst.   s( 3) = (    -1          0          0      )
                      (     0          0         -1      )
                      (     0         -1          0      )

     cart.    s( 3) = (  0.0000000  1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  4     180 deg rotation - cart. axis [1,-1,0]       

     cryst.   s( 4) = (     1         -1         -1      )
                      (     0         -1          0      )
                      (     0          0         -1      )

     cart.    s( 4) = (  0.0000000 -1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  5     inversion                                    

     cryst.   s( 5) = (    -1          0          0      )
                      (     0         -1          0      )
                      (     0          0         -1      )

     cart.    s( 5) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  6     inv. 180 deg rotation - cart. axis [0,0,1]   

     cryst.   s( 6) = (     1         -1         -1      )
                      (     0          0         -1      )
                      (     0         -1          0      )

     cart.    s( 6) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym =  7     inv. 180 deg rotation - cart. axis [1,1,0]   

     cryst.   s( 7) = (     1          0          0      )
                      (     0          0          1      )
                      (     0          1          0      )

     cart.    s( 7) = (  0.0000000 -1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  8     inv. 180 deg rotation - cart. axis [1,-1,0]  

     cryst.   s( 8) = (    -1          1          1      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s( 8) = (  0.0000000  1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym =  9     180 deg rotation - cart. axis [0,1,0]        

     cryst.   s( 9) = (     0         -1          0      )
                      (    -1          0          0      )
                      (     1         -1         -1      )

     cart.    s( 9) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym = 10     180 deg rotation - cart. axis [1,0,0]        

     cryst.   s(10) = (     0          0         -1      )
                      (     1         -1         -1      )
                      (    -1          0          0      )

     cart.    s(10) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym = 11     inv. 180 deg rotation - cart. axis [0,1,0]   

     cryst.   s(11) = (     0          1          0      )
                      (     1          0          0      )
                      (    -1          1          1      )

     cart.    s(11) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000 -1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym = 12     inv. 180 deg rotation - cart. axis [1,0,0]   

     cryst.   s(12) = (     0          0          1      )
                      (    -1          1          1      )
                      (     1          0          0      )

     cart.    s(12) = ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym = 13     90 deg rotation - cart. axis [0,0,-1]        

     cryst.   s(13) = (     0          0          1      )
                      (     1          0          0      )
                      (    -1          1          1      )

     cart.    s(13) = (  0.0000000  1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym = 14     90 deg rotation - cart. axis [0,0,1]         

     cryst.   s(14) = (     0          1          0      )
                      (    -1          1          1      )
                      (     1          0          0      )

     cart.    s(14) = (  0.0000000 -1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     isym = 15     inv. 90 deg rotation - cart. axis [0,0,-1]   

     cryst.   s(15) = (     0          0         -1      )
                      (    -1          0          0      )
                      (     1         -1         -1      )

     cart.    s(15) = (  0.0000000 -1.0000000  0.0000000 )
                      (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     isym = 16     inv. 90 deg rotation - cart. axis [0,0,1]    

     cryst.   s(16) = (     0         -1          0      )
                      (     1         -1         -1      )
                      (    -1          0          0      )

     cart.    s(16) = (  0.0000000  1.0000000  0.0000000 )
                      ( -1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  0.0000000 -1.0000000 )


     This transformation sends q -> -q+G

     isym = 17     identity                                     

     cryst.   s(17) = (     1          0          0      )
                      (     0          1          0      )
                      (     0          0          1      )

     cart.    s(17) = (  1.0000000  0.0000000  0.0000000 )
                      (  0.0000000  1.0000000  0.0000000 )
                      (  0.0000000  0.0000000  1.0000000 )


     G cutoff =  616.4381  (   5656 G-vectors)     FFT grid: ( 50, 50, 50)
     G cutoff =  308.2190  (   2019 G-vectors)  smooth grid: ( 36, 36, 36)

     Number of k (and k+q if q/=0) points =    52  mv smearing, width (Ry) =  0.0100

                       cart. coord. (in units 2pi/alat)
        k (    1) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (    2) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0000000
        k (    3) = (  -0.2500000   0.0000000   0.1767767), wk = 0.1250000
        k (    4) = (  -0.2500000   0.0000000  -0.5303301), wk = 0.0000000
        k (    5) = (   0.5000000   0.0000000  -0.3535534), wk = 0.0625000
        k (    6) = (   0.5000000   0.0000000  -1.0606601), wk = 0.0000000
        k (    7) = (  -0.2500000   0.2500000   0.3535534), wk = 0.1250000
        k (    8) = (  -0.2500000   0.2500000  -0.3535534), wk = 0.0000000
        k (    9) = (   0.5000000   0.2500000  -0.1767767), wk = 0.2500000
        k (   10) = (   0.5000000   0.2500000  -0.8838835), wk = 0.0000000
        k (   11) = (   0.2500000   0.2500000   0.0000000), wk = 0.0625000
        k (   12) = (   0.2500000   0.2500000  -0.7071068), wk = 0.0000000
        k (   13) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0312500
        k (   14) = (   0.5000000  -0.5000000  -1.4142135), wk = 0.0000000
        k (   15) = (   0.0000000   0.0000000   0.3535534), wk = 0.0312500
        k (   16) = (   0.0000000   0.0000000  -0.3535534), wk = 0.0000000
        k (   17) = (   0.7500000   0.0000000  -0.1767767), wk = 0.1250000
        k (   18) = (   0.7500000   0.0000000  -0.8838835), wk = 0.0000000
        k (   19) = (   0.5000000   0.0000000   0.0000000), wk = 0.0625000
        k (   20) = (   0.5000000   0.0000000  -0.7071068), wk = 0.0000000
        k (   21) = (   0.7500000  -0.7500000  -0.7071068), wk = 0.0625000
        k (   22) = (   0.7500000  -0.7500000  -1.4142135), wk = 0.0000000
        k (   23) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0312500
        k (   24) = (   0.5000000  -0.5000000  -1.0606601), wk = 0.0000000
        k (   25) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0156250
        k (   26) = (   0.0000000   0.0000000  -1.4142135), wk = 0.0000000
        k (   27) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (   28) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0000000
        k (   29) = (  -0.2500000   0.0000000   0.1767767), wk = 0.1250000
        k (   30) = (  -0.2500000   0.0000000  -0.5303301), wk = 0.0000000
        k (   31) = (   0.5000000   0.0000000  -0.3535534), wk = 0.0625000
        k (   32) = (   0.5000000   0.0000000  -1.0606601), wk = 0.0000000
        k (   33) = (  -0.2500000   0.2500000   0.3535534), wk = 0.1250000
        k (   34) = (  -0.2500000   0.2500000  -0.3535534), wk = 0.0000000
        k (   35) = (   0.5000000   0.2500000  -0.1767767), wk = 0.2500000
        k (   36) = (   0.5000000   0.2500000  -0.8838835), wk = 0.0000000
        k (   37) = (   0.2500000   0.2500000   0.0000000), wk = 0.0625000
        k (   38) = (   0.2500000   0.2500000  -0.7071068), wk = 0.0000000
        k (   39) = (   0.5000000  -0.5000000  -0.7071068), wk = 0.0312500
        k (   40) = (   0.5000000  -0.5000000  -1.4142135), wk = 0.0000000
        k (   41) = (   0.0000000   0.0000000   0.3535534), wk = 0.0312500
        k (   42) = (   0.0000000   0.0000000  -0.3535534), wk = 0.0000000
        k (   43) = (   0.7500000   0.0000000  -0.1767767), wk = 0.1250000
        k (   44) = (   0.7500000   0.0000000  -0.8838835), wk = 0.0000000
        k (   45) = (   0.5000000   0.0000000   0.0000000), wk = 0.0625000
        k (   46) = (   0.5000000   0.0000000  -0.7071068), wk = 0.0000000
        k (   47) = (   0.7500000  -0.7500000  -0.7071068), wk = 0.0625000
        k (   48) = (   0.7500000  -0.7500000  -1.4142135), wk = 0.0000000
        k (   49) = (   0.5000000  -0.5000000  -0.3535534), wk = 0.0312500
        k (   50) = (   0.5000000  -0.5000000  -1.0606601), wk = 0.0000000
        k (   51) = (   0.0000000   0.0000000  -0.7071068), wk = 0.0156250
        k (   52) = (   0.0000000   0.0000000  -1.4142135), wk = 0.0000000

                       cryst. coord.
        k (    1) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (    2) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0000000
        k (    3) = (   0.0000000   0.0000000   0.2500000), wk = 0.1250000
        k (    4) = (  -0.5000000  -0.5000000  -0.2500000), wk = 0.0000000
        k (    5) = (   0.0000000   0.0000000  -0.5000000), wk = 0.0625000
        k (    6) = (  -0.5000000  -0.5000000  -1.0000000), wk = 0.0000000
        k (    7) = (   0.0000000   0.2500000   0.2500000), wk = 0.1250000
        k (    8) = (  -0.5000000  -0.2500000  -0.2500000), wk = 0.0000000
        k (    9) = (   0.0000000   0.2500000  -0.5000000), wk = 0.2500000
        k (   10) = (  -0.5000000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   11) = (   0.0000000   0.2500000  -0.2500000), wk = 0.0625000
        k (   12) = (  -0.5000000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   13) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0312500
        k (   14) = (  -0.5000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   15) = (   0.2500000   0.2500000   0.2500000), wk = 0.0312500
        k (   16) = (  -0.2500000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   17) = (   0.2500000   0.2500000  -0.5000000), wk = 0.1250000
        k (   18) = (  -0.2500000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   19) = (   0.2500000   0.2500000  -0.2500000), wk = 0.0625000
        k (   20) = (  -0.2500000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   21) = (   0.2500000  -0.5000000  -0.5000000), wk = 0.0625000
        k (   22) = (  -0.2500000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   23) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0312500
        k (   24) = (  -0.2500000  -0.7500000  -0.7500000), wk = 0.0000000
        k (   25) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   26) = (  -1.0000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   27) = (   0.0000000   0.0000000   0.0000000), wk = 0.0156250
        k (   28) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0000000
        k (   29) = (   0.0000000   0.0000000   0.2500000), wk = 0.1250000
        k (   30) = (  -0.5000000  -0.5000000  -0.2500000), wk = 0.0000000
        k (   31) = (   0.0000000   0.0000000  -0.5000000), wk = 0.0625000
        k (   32) = (  -0.5000000  -0.5000000  -1.0000000), wk = 0.0000000
        k (   33) = (   0.0000000   0.2500000   0.2500000), wk = 0.1250000
        k (   34) = (  -0.5000000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   35) = (   0.0000000   0.2500000  -0.5000000), wk = 0.2500000
        k (   36) = (  -0.5000000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   37) = (   0.0000000   0.2500000  -0.2500000), wk = 0.0625000
        k (   38) = (  -0.5000000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   39) = (   0.0000000  -0.5000000  -0.5000000), wk = 0.0312500
        k (   40) = (  -0.5000000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   41) = (   0.2500000   0.2500000   0.2500000), wk = 0.0312500
        k (   42) = (  -0.2500000  -0.2500000  -0.2500000), wk = 0.0000000
        k (   43) = (   0.2500000   0.2500000  -0.5000000), wk = 0.1250000
        k (   44) = (  -0.2500000  -0.2500000  -1.0000000), wk = 0.0000000
        k (   45) = (   0.2500000   0.2500000  -0.2500000), wk = 0.0625000
        k (   46) = (  -0.2500000  -0.2500000  -0.7500000), wk = 0.0000000
        k (   47) = (   0.2500000  -0.5000000  -0.5000000), wk = 0.0625000
        k (   48) = (  -0.2500000  -1.0000000  -1.0000000), wk = 0.0000000
        k (   49) = (   0.2500000  -0.2500000  -0.2500000), wk = 0.0312500
        k (   50) = (  -0.2500000  -0.7500000  -0.7500000), wk = 0.0000000
        k (   51) = (  -0.5000000  -0.5000000  -0.5000000), wk = 0.0156250
        k (   52) = (  -1.0000000  -1.0000000  -1.0000000), wk = 0.0000000

     Atomic wfc used for the DFT+U projector are orthogonalized

     Total time spent up to now is:
     HP           :   2m 6.38s CPU   2m 9.04s WALL

      =--------------------------------------------=
             START SOLVING THE LINEAR SYSTEM
      =--------------------------------------------=

      atom #  1   q point #   4   iter #   1
      chi:   1  -0.7946854631
      chi:   2   0.0000000000
      chi:   3  -0.0000000000
      Average number of iter. to solve lin. system:   37.3
      Total CPU time :   135.1 s

      atom #  1   q point #   4   iter #   2
      chi:   1   1.9344394913   residue:    2.7291249543
      chi:   2  -0.0000000000   residue:    0.0000000000
      chi:   3   0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   17.9
      Total CPU time :   138.4 s

      atom #  1   q point #   4   iter #   3
      chi:   1  -0.1247680962   residue:    2.0592075874
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   16.1
      Total CPU time :   141.5 s

      atom #  1   q point #   4   iter #   4
      chi:   1  -0.1633012400   residue:    0.0385331438
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   18.3
      Total CPU time :   145.0 s

      atom #  1   q point #   4   iter #   5
      chi:   1  -0.1510301733   residue:    0.0122710667
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   17.1
      Total CPU time :   148.2 s

      atom #  1   q point #   4   iter #   6
      chi:   1  -0.1535847767   residue:    0.0025546034
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.8
      Total CPU time :   152.0 s

      atom #  1   q point #   4   iter #   7
      chi:   1  -0.1562775028   residue:    0.0026927261
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.4
      Total CPU time :   155.8 s

      atom #  1   q point #   4   iter #   8
      chi:   1  -0.1568066456   residue:    0.0005291428
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.9
      Total CPU time :   159.5 s

      atom #  1   q point #   4   iter #   9
      chi:   1  -0.1569723017   residue:    0.0001656561
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.7
      Total CPU time :   163.1 s

      atom #  1   q point #   4   iter #  10
      chi:   1  -0.1570295229   residue:    0.0000572212
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   18.8
      Total CPU time :   166.5 s

      atom #  1   q point #   4   iter #  11
      chi:   1  -0.1570485949   residue:    0.0000190720
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.6
      Total CPU time :   170.1 s

      atom #  1   q point #   4   iter #  12
      chi:   1  -0.1570375564   residue:    0.0000110385
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   18.2
      Total CPU time :   173.5 s

      atom #  1   q point #   4   iter #  13
      chi:   1  -0.1570347548   residue:    0.0000028015
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.3
      Total CPU time :   177.0 s

      atom #  1   q point #   4   iter #  14
      chi:   1  -0.1570334899   residue:    0.0000012650
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.8
      Total CPU time :   180.6 s

      atom #  1   q point #   4   iter #  15
      chi:   1  -0.1570330526   residue:    0.0000004373
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.6
      Total CPU time :   184.2 s

      atom #  1   q point #   4   iter #  16
      chi:   1  -0.1570328956   residue:    0.0000001570
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.3
      Total CPU time :   187.9 s

      atom #  1   q point #   4   iter #  17
      chi:   1  -0.1570327470   residue:    0.0000001486
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.0
      Total CPU time :   191.7 s

      atom #  1   q point #   4   iter #  18
      chi:   1  -0.1570327679   residue:    0.0000000209
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   19.2
      Total CPU time :   195.3 s

      atom #  1   q point #   4   iter #  19
      chi:   1  -0.1570327037   residue:    0.0000000642
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.0
      Total CPU time :   199.0 s

      atom #  1   q point #   4   iter #  20
      chi:   1  -0.1570326956   residue:    0.0000000081
      chi:   2   0.0000000000   residue:    0.0000000000
      chi:   3  -0.0000000000   residue:    0.0000000000
      Average number of iter. to solve lin. system:   20.5
      Total CPU time :   202.7 s
      
      =--------------------------------------------=
             CONVERGENCE HAS BEEN REACHED
      =--------------------------------------------=

      Not all q points were considered. Stopping smoothly...

 
     PRINTING TIMING FROM PWSCF ROUTINES: 
 
     init_run     :      1.03s CPU      1.07s WALL (       2 calls)
     electrons    :     14.56s CPU     14.74s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.16s CPU      0.20s WALL (       2 calls)
     wfcinit:atom :      0.01s CPU      0.01s WALL (     124 calls)
     wfcinit:wfcr :      1.10s CPU      1.13s WALL (     124 calls)
     potinit      :      0.04s CPU      0.05s WALL (       2 calls)
     hinit0       :      0.65s CPU      0.65s WALL (       2 calls)

     Called by electrons:
     c_bands      :     14.56s CPU     14.74s WALL (       2 calls)
     v_of_rho     :      0.06s CPU      0.06s WALL (       3 calls)
     v_h          :      0.00s CPU      0.00s WALL (       3 calls)
     v_xc         :      0.06s CPU      0.06s WALL (       3 calls)
     newd         :      0.12s CPU      0.14s WALL (       3 calls)

     Called by c_bands:
     init_us_2    :      0.28s CPU      0.28s WALL (    1710 calls)
     cegterg      :     13.24s CPU     13.39s WALL (     128 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :    144.81s CPU    146.97s WALL (   49307 calls)
     s_psi        :      7.96s CPU      7.49s WALL (   98138 calls)
     g_psi        :      0.03s CPU      0.06s WALL (    1748 calls)
     cdiaghg      :      3.69s CPU      3.70s WALL (    1872 calls)
     cegterg:over :      0.57s CPU      0.57s WALL (    1748 calls)
     cegterg:upda :      0.36s CPU      0.36s WALL (    1748 calls)
     cegterg:last :      0.27s CPU      0.27s WALL (     454 calls)

     Called by h_psi:
     h_psi:pot    :    141.88s CPU    143.72s WALL (   49307 calls)
     h_psi:calbec :      5.06s CPU      4.40s WALL (   49307 calls)
     vloc_psi     :    133.20s CPU    135.43s WALL (   49307 calls)
     add_vuspsi   :      3.57s CPU      3.77s WALL (   49307 calls)
     vhpsi        :      2.72s CPU      2.92s WALL (   49307 calls)

     General routines
     calbec       :     10.42s CPU     10.16s WALL (  148783 calls)
     fft          :      0.52s CPU      0.54s WALL (    1274 calls)
     ffts         :      0.02s CPU      0.03s WALL (     172 calls)
     fftw         :    139.39s CPU    137.68s WALL ( 1543454 calls)
     interpolate  :      0.08s CPU      0.10s WALL (     172 calls)
     davcio       :      0.74s CPU      1.01s WALL (   60009 calls)
 
     Parallel routines
     fft_scatt_xy :      8.92s CPU     12.45s WALL ( 1544900 calls)
     fft_scatt_yz :     37.21s CPU     31.18s WALL ( 1544900 calls)

     Hubbard U routines
     vhpsi        :      2.72s CPU      2.92s WALL (   49307 calls)
 
     init_vloc    :      0.14s CPU      0.14s WALL (       3 calls)
     init_us_1    :      0.52s CPU      0.56s WALL (       3 calls)
     newd         :      0.12s CPU      0.14s WALL (       3 calls)
     add_vuspsi   :      3.57s CPU      3.77s WALL (   49307 calls)
 
     PRINTING TIMING FROM HP ROUTINES: 
 
     hp_setup_q   :      0.24s CPU      0.24s WALL (       2 calls)
     hp_init_q    :      0.21s CPU      0.22s WALL (       2 calls)
     hp_solve_lin :    180.93s CPU    184.24s WALL (       2 calls)
     hp_dvpsi_per :      0.08s CPU      0.09s WALL (    1276 calls)
     hp_dnsq      :      0.21s CPU      0.27s WALL (      41 calls)
     hp_symdnsq   :      0.01s CPU      0.01s WALL (      41 calls)
     hp_vpsifft   :      5.95s CPU      6.17s WALL (    1214 calls)
     hp_run_nscf  :     15.73s CPU     16.33s WALL (       2 calls)
     hp_psymdvscf :      5.50s CPU      5.49s WALL (      41 calls)
 
     PRINTING TIMING FROM LR MODULE: 
 
     ortho        :      0.61s CPU      0.65s WALL (    1276 calls)
     cgsolve      :    153.89s CPU    156.50s WALL (    1276 calls)
     ch_psi       :    151.68s CPU    154.25s WALL (   47307 calls)
     incdrhoscf   :      6.46s CPU      6.70s WALL (    1276 calls)
     dv_of_drho   :      0.62s CPU      0.62s WALL (      41 calls)
     mix_pot      :      0.13s CPU      0.22s WALL (      41 calls)
     setup_dgc    :      0.18s CPU      0.18s WALL (       2 calls)
     setup_dmuxc  :      0.06s CPU      0.06s WALL (       2 calls)
     setup_nbnd_o :      0.00s CPU      0.00s WALL (       2 calls)
     lr_orthoUwfc :      0.18s CPU      0.18s WALL (       2 calls)
     cft_wave     :      5.69s CPU      5.75s WALL (   60310 calls)
 
     USPP ROUTINES: 
 
     newdq        :      2.71s CPU      2.71s WALL (      41 calls)
     adddvscf     :      0.49s CPU      0.48s WALL (    1214 calls)
     addusdbec    :      0.22s CPU      0.22s WALL (    1276 calls)
 
     HP           :   3m18.73s CPU   3m22.72s WALL

 
   This run was terminated on:  15:38:20   4Feb2019            

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