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.shar...@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 > _______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier >
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