[Wannier] How to get ratio of Im/RE in the case of Spin-orbit coupling
H. Lee
hjunlee at gmail.com
Mon Dec 7 20:43:13 CET 2020
Dear Shima:
In general, with spin-orbit coupling, you can't choose Wannier functions to
be real-valued.
Please look at the first paragraph of "II. Review of Basic Theory, E. Local
minima" of the review paper at
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.84.1419 .
So the code doesn't print the ratio of Im/RE in the spin-orbit case.
Sincerely,
H. Lee
On Thu, Sep 24, 2020 at 10:02 PM Shima Sharifi <shima.sharifi at tyndall.ie>
wrote:
> 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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>
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