<div dir="ltr">Dear Shima:<div><div><br></div><div>In general, with spin-orbit coupling, you can't choose Wannier functions to be real-valued.</div><div>Please look at the first paragraph of "II. Review of Basic Theory, E. Local minima" of the review paper at <a href="https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.84.1419">https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.84.1419</a> .</div><div><br></div><div>So the code doesn't print the ratio of Im/RE in the spin-orbit case.</div><div><br></div><div>Sincerely,</div><div><br></div><div>H. Lee</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 24, 2020 at 10:02 PM Shima Sharifi <<a href="mailto:shima.sharifi@tyndall.ie">shima.sharifi@tyndall.ie</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Wannier90 useres,<br>
I am trying to do some calculations for PbTe which includes Spin-Orbit coupling.<br>
I use QE6.4.1, (therefore the version of Wannier90 is 3.0.0).<br>
I set spinor = .true. in my wannier input files.<br>
Here's my pw2wan input file:<br>
&inputpp<br>
outdir = './tmp'<br>
prefix = 'PbTe'<br>
seedname = 'pbte_wan90_LDA'<br>
write_amn = .true.<br>
write_mmn = .true.<br>
write_unk = .true.<br>
reduce_unk = .true.<br>
spin_component = 'none'<br>
write_spn = .true.<br>
/<br>
<br>
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.<br>
Here's the end of my output file:<br>
<br>
<<< Delta < 1.000E-10 over 3 iterations >>><br>
<<< Wannierisation convergence criteria satisfied >>><br>
<br>
Final State<br>
WF centre and spread 1 ( -2.615244, 2.914979, 3.172283 ) 4.62845045<br>
WF centre and spread 2 ( -2.615244, 2.914979, 3.172283 ) 4.62845045<br>
WF centre and spread 3 ( 0.063811, 2.925953, 2.659363 ) 2.58457743<br>
WF centre and spread 4 ( 0.063811, 2.925953, 2.659363 ) 2.58457742<br>
WF centre and spread 5 ( -3.417524, 3.692380, -0.057517 ) 2.58085358<br>
WF centre and spread 6 ( -3.417524, 3.692380, -0.057517 ) 2.58085358<br>
WF centre and spread 7 ( -2.664211, 6.395935, 3.436414 ) 2.58470655<br>
WF centre and spread 8 ( -2.664211, 6.395935, 3.436414 ) 2.58470655<br>
WF centre and spread 9 ( -3.433243, 3.176445, 2.615136 ) 4.62875154<br>
WF centre and spread 10 ( -3.433243, 3.176445, 2.615136 ) 4.62875155<br>
WF centre and spread 11 ( -3.172151, 3.733200, 3.433492 ) 4.62867909<br>
WF centre and spread 12 ( -3.172151, 3.733200, 3.433492 ) 4.62867908<br>
WF centre and spread 13 ( -0.345372, -0.332453, 0.325154 ) 2.60262379<br>
WF centre and spread 14 ( -0.345372, -0.332453, 0.325154 ) 2.60262379<br>
WF centre and spread 15 ( -3.543514, 2.805068, 3.543186 ) 4.66429396<br>
WF centre and spread 16 ( -3.543514, 2.805068, 3.543186 ) 4.66429382<br>
Sum of centres and spreads (-38.254896, 50.623013, 38.255020 ) 57.80587263<br>
<br>
Spreads (Ang^2) Omega I = 41.372013918<br>
================ Omega D = 1.014520366<br>
Omega OD = 15.419338350<br>
Final Spread (Ang^2) Omega Total = 57.805872634<br>
------------------------------------------------------------------------------<br>
Final centres (translated to home cell for writing xyz file)<br>
WF centre 1 ( -2.615244, 2.914979, 3.172283 )<br>
WF centre 2 ( -2.615244, 2.914979, 3.172283 )<br>
WF centre 3 ( 0.063811, 2.925953, 2.659363 )<br>
WF centre 4 ( 0.063811, 2.925953, 2.659363 )<br>
WF centre 5 ( -3.417524, 3.692380, -0.057517 )<br>
WF centre 6 ( -3.417524, 3.692380, -0.057517 )<br>
WF centre 7 ( -2.664211, 6.395935, 3.436414 )<br>
WF centre 8 ( -2.664211, 6.395935, 3.436414 )<br>
WF centre 9 ( -3.433243, 3.176445, 2.615136 )<br>
WF centre 10 ( -3.433243, 3.176445, 2.615136 )<br>
WF centre 11 ( -3.172151, 3.733200, 3.433492 )<br>
WF centre 12 ( -3.172151, 3.733200, 3.433492 )<br>
WF centre 13 ( -0.345372, -0.332453, 0.325154 )<br>
WF centre 14 ( -0.345372, -0.332453, 0.325154 )<br>
WF centre 15 ( -3.543514, 2.805068, 3.543186 )<br>
WF centre 16 ( -3.543514, 2.805068, 3.543186 )<br>
------------------------------------------------------------------------------<br>
<br>
<br>
Wannier centres written to file pbte_wan90_LDA_centres.xyz<br>
.<br>
.<br>
.<br>
.<br>
vector 7 -3 -2 degeneracy: 2<br>
vector 7 -3 -1 degeneracy: 3<br>
vector 7 -2 -3 degeneracy: 2<br>
vector 7 -2 -2 degeneracy: 2<br>
vector 7 -1 -3 degeneracy: 3<br>
tot = 1000.000<br>
mp_grid product = 1000<br>
<br>
Calculating interpolated band-structure<br>
<br>
Time to calculate interpolated band structure 16.863 (sec)<br>
<br>
<br>
Time for plotting 2262.155 (sec)<br>
Total Execution Time 5257.560 (sec)<br>
<br>
*===========================================================================*<br>
| TIMING INFORMATION |<br>
*===========================================================================*<br>
| Tag Ncalls Time (s)|<br>
|---------------------------------------------------------------------------|<br>
|kmesh: get : 1 1.178|<br>
|overlap: allocate : 1 0.002|<br>
|overlap: read : 1 7.594|<br>
|dis: main : 1 169.137|<br>
|wann: main : 1 2817.076|<br>
|plot: main : 1 2262.155|<br>
*---------------------------------------------------------------------------*<br>
<br>
All done: wannier90 exiting<br>
<br>
<br>
<br>
<br>
<br>
Thank you in advance.<br>
<br>
Best,<br>
Shima<br>
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</blockquote></div>