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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear developers and user community,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am trying to run wien2wannier in the new WIEN2k 16.1 on a simple case GaAs with spin polarization and spin orbital coupling. I met some problems.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>My platform and other information:<o:p></o:p></p><p class=MsoNormal>WIEN2k 16.1, x86_64, linux, intel compiler ifort and mkl (2016.1)<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>After the spin polarized scf run with SOC <o:p></o:p></p><p class=MsoNormal>*runsp_c_lapw –so –ec 0.0001<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I got the band structure for both spin channel. Following is the procedure I run wien2annier and the problem I met:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Then I run *prepare_w2wdir WANN, but this command cannot recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file, instead it shows “cannot find spaghetti_ene file”. I copy them manually. Is something wrong?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Then I run “init_w2w –up”, after k mesh (10 10 10) and find band, “write_inwf” shows “error: unrecognized arguments: -up” and init_w2w exit. I also found the help file did not include [-up/dn] option for write_inwf command. So I manually run write_inwf and then copy case.inwf to case.inwfup and case.inwfdn. Is this right?<o:p></o:p></p><p class=MsoListParagraph><o:p> </o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>After that, x lapw1 –up; x lapw1 –dn; x lapwso –up; x w2w –so –up; xw2w –so –dn; and finally x wannier90 –so. Everything goes smooth, I got reasonable band structure except that there is only one Case_band.dat file. I tried run “x wannier90 –so -up”, but it shows “wannier90: -so should be used without –up/-dn”. Shall we expect two band data file for two spin channels or somehow I am stupid?<o:p></o:p></p><p class=MsoListParagraph><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Also, I found a recipe for SOC case without spin polarization, but it seems outdated. What should I do with this new version for the SOC case without spin polarization?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks a lot for your help in advance.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best<o:p></o:p></p><p class=MsoNormal>Kefeng Wang<o:p></o:p></p><p class=MsoListParagraph><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>