Dear WIEN2k users,<br><br>Can I ask you some questions about Wien2Wannier calculation with spin-orbit coupling (SO)?<br><br>I have checked the examples in /w2w_install_dir/templates/, then I found that<br>the Wannier function plots for "spin-polarized case (testcase2)" and "spin-polarized with SO case (testcase3)" are quite different.<br>
<br>There are two questions I have:<br><br>1. The meaning of SO in Wannier function plots:<br>The SO effects are not essential to SrVO3 in examples.<br>However, the two plots (testcase2 and testcase3) look very different.<br>
So I wonder how SO effects make the differences.<br><br>2. The meaning of up/down in spin-polarized with SO case:<br>The data of spin-up and down should be mixed during w2w calculations,<br>but the xsf files are written respectively for up and down.<br>
<br>So I think that in spin-polarized with SO case (testcase3), for example<br>SrVO3_1.xsfup.gz is for real-part and SrVO3_1.xsfdn.gz is for imaginary part ...<br>Is this true?<br><br>Thank you for reading this mail.<br>Any response in this regard will be very helpful for me.<br>
<br>With best regards<br><br>Kyohn<br>