[Wannier] How to get ratio of Im/RE in the case of Spin-orbit coupling

Shima Sharifi shima.sharifi at tyndall.ie
Thu Sep 24 15:01:45 CEST 2020


Dear Wannier90 useres,
I am trying to do some calculations for PbTe which includes Spin-Orbit coupling.
I use QE6.4.1, (therefore the version of Wannier90 is 3.0.0).
I set spinor = .true. in my wannier input files.
Here's my pw2wan input file:
&inputpp
  outdir     =  './tmp'
  prefix     =  'PbTe'
  seedname   =  'pbte_wan90_LDA'
  write_amn  =  .true.
  write_mmn  =  .true.
  write_unk  =  .true.
  reduce_unk = .true.
  spin_component = 'none'
  write_spn = .true.
/

Therefore, I expect to get ratio of Im/Re for each wannier function, but it seems the code does not print them out (of course, all .UNK...NC files were printed and I have Xcrysden files for ploting wannier functions). I'd appreciate if you could guide me how I can get them.
Here's the end of my output file:

             <<<     Delta < 1.000E-10  over  3 iterations     >>>
             <<< Wannierisation convergence criteria satisfied >>>

 Final State
  WF centre and spread    1  ( -2.615244,  2.914979,  3.172283 )     4.62845045
  WF centre and spread    2  ( -2.615244,  2.914979,  3.172283 )     4.62845045
  WF centre and spread    3  (  0.063811,  2.925953,  2.659363 )     2.58457743
  WF centre and spread    4  (  0.063811,  2.925953,  2.659363 )     2.58457742
  WF centre and spread    5  ( -3.417524,  3.692380, -0.057517 )     2.58085358
  WF centre and spread    6  ( -3.417524,  3.692380, -0.057517 )     2.58085358
  WF centre and spread    7  ( -2.664211,  6.395935,  3.436414 )     2.58470655
  WF centre and spread    8  ( -2.664211,  6.395935,  3.436414 )     2.58470655
  WF centre and spread    9  ( -3.433243,  3.176445,  2.615136 )     4.62875154
  WF centre and spread   10  ( -3.433243,  3.176445,  2.615136 )     4.62875155
  WF centre and spread   11  ( -3.172151,  3.733200,  3.433492 )     4.62867909
  WF centre and spread   12  ( -3.172151,  3.733200,  3.433492 )     4.62867908
  WF centre and spread   13  ( -0.345372, -0.332453,  0.325154 )     2.60262379
  WF centre and spread   14  ( -0.345372, -0.332453,  0.325154 )     2.60262379
  WF centre and spread   15  ( -3.543514,  2.805068,  3.543186 )     4.66429396
  WF centre and spread   16  ( -3.543514,  2.805068,  3.543186 )     4.66429382
  Sum of centres and spreads (-38.254896, 50.623013, 38.255020 )    57.80587263

         Spreads (Ang^2)       Omega I      =    41.372013918
        ================       Omega D      =     1.014520366
                               Omega OD     =    15.419338350
    Final Spread (Ang^2)       Omega Total  =    57.805872634
 ------------------------------------------------------------------------------
 Final centres (translated to home cell for writing xyz file)
  WF centre    1  ( -2.615244,  2.914979,  3.172283 )
  WF centre    2  ( -2.615244,  2.914979,  3.172283 )
  WF centre    3  (  0.063811,  2.925953,  2.659363 )
  WF centre    4  (  0.063811,  2.925953,  2.659363 )
  WF centre    5  ( -3.417524,  3.692380, -0.057517 )
  WF centre    6  ( -3.417524,  3.692380, -0.057517 )
  WF centre    7  ( -2.664211,  6.395935,  3.436414 )
  WF centre    8  ( -2.664211,  6.395935,  3.436414 )
  WF centre    9  ( -3.433243,  3.176445,  2.615136 )
  WF centre   10  ( -3.433243,  3.176445,  2.615136 )
  WF centre   11  ( -3.172151,  3.733200,  3.433492 )
  WF centre   12  ( -3.172151,  3.733200,  3.433492 )
  WF centre   13  ( -0.345372, -0.332453,  0.325154 )
  WF centre   14  ( -0.345372, -0.332453,  0.325154 )
  WF centre   15  ( -3.543514,  2.805068,  3.543186 )
  WF centre   16  ( -3.543514,  2.805068,  3.543186 )
 ------------------------------------------------------------------------------


 Wannier centres written to file pbte_wan90_LDA_centres.xyz
.
.
.
.
      vector   7  -3  -2   degeneracy:  2
      vector   7  -3  -1   degeneracy:  3
      vector   7  -2  -3   degeneracy:  2
      vector   7  -2  -2   degeneracy:  2
      vector   7  -1  -3   degeneracy:  3
  tot =     1000.000
  mp_grid product =         1000

 Calculating interpolated band-structure

 Time to calculate interpolated band structure      16.863 (sec)


 Time for plotting           2262.155 (sec)
 Total Execution Time        5257.560 (sec)

 *===========================================================================*
 |                             TIMING INFORMATION                            |
 *===========================================================================*
 |    Tag                                                Ncalls      Time (s)|
 |---------------------------------------------------------------------------|
 |kmesh: get                                        :         1         1.178|
 |overlap: allocate                                 :         1         0.002|
 |overlap: read                                     :         1         7.594|
 |dis: main                                         :         1       169.137|
 |wann: main                                        :         1      2817.076|
 |plot: main                                        :         1      2262.155|
 *---------------------------------------------------------------------------*

 All done: wannier90 exiting





Thank you in advance.

Best,
Shima


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