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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear Elias, <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks a lot for your help and explanation. With the new script write_inwf_lapw, everything works fine now.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> 1. Then I run *prepare_w2wdir WANN, but this command cannot <o:p></o:p></span></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,<o:p></o:p></span></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> instead it shows “cannot find spaghetti_ene file”. I copy them<o:p></o:p></span></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> manually. Is something wrong?<o:p></o:p></span></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></p><p class=MsoNormal style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>I don't know. Help me help you by showing the precise error message.<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>->For this one, the exact error message is “recommended file ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not affect the calculation since spaghetti file is only for reference. I believe the command did not recognize the “spaghettiup_ene” and “spaghettidn_ene” file.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> 3. After that, x lapw1 –up; x lapw1 –dn; x lapwso –up; x w2w <o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> –so –up; xw2w –so –dn; and finally x wannier90 –so. Everything goes <o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> smooth, I got reasonable band structure except that there is only one<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> Case_band.dat file. I tried run “x wannier90 –so -up”, but it shows<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> “wannier90: -so should be used without –up/-dn”. Shall we expect two<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>> band data file for two spin channels or somehow I am stupid?<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>This seems right. Why do you expect separate bands for up and down?<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>With SOC, that is not a good quantum number anymore.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>->I did not realize that. Thanks for pointing out. But if so, what happens to the wannier function? After getting reasonable band structure, I tried to plot wannier function. But It seems messed up.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>I copied case.inwplot to case.inwplotup, and could ran “x wplot –up –so –wf 1” successfully (“x wplot –so –wf 1” did not work since there is ony *.vspup file instead of *.vsp).<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>After that, if I try to run “wplot2xsf –up”, it shows “wplot2xsf: Could not open file `GaAs-WANN_centres.xyzup'. Will proceed without shift.” And if I ran “wplot2xsf”, it shows “No Wannier functions given and no `psink' files found. Nothing to do.”.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>Thanks again for your help.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'><o:p> </o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>Best<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>Kefeng<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'> <o:p></o:p></span></pre><p class=MsoNormal><o:p> </o:p></p></div></body></html>