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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>I am sorry to bother you again. Could I get an answer about this question? I appreciate your help very much.<o:p></o:p></p><p class=MsoNormal>Best, <o:p></o:p></p><p class=MsoNormal>Hong<o:p></o:p></p><p class=MsoNormal><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'>Dear QE masters,<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 have questions about the tag "lsigma(i)" in the bands.x run. Please help.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>My question is : my previous calculations are noncollinear+soc, which use<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>spinor wavefunctions. Then I use bands.x to generate bandstructure data.<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>However, in the previous runs, I used constrained_magnetization='total<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>direction' and other keywords to keep all the magnetization of ions along<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>the y axis, not z axis. Then if I want to get the major or minor spin<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>states for each band and each k point, which one I should use: "<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>lsigma(2)=.true." or " lsigma(3)=.true." ?<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>Please let me know what is the actual spin quantization direction in my<o:p></o:p></span></pre><pre style='background:white'><span style='font-size:10.5pt;font-family:Courier;color:black'>case here, since I kept all magnetization along y.<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'>Hong<o:p></o:p></span></pre><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>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>