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