[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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