<div dir="ltr">Dear Peram,<div> I think the -up option in lapwso is only telling the program to run a spin-polarized case,so there is no need to run commands like: x lapwso -band -dn.</div><div> Hope this could help you.</div>
<div><br></div><div> Regards,</div><div> Bo Wan</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/7/28 Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wien2k,<br><br> I want to run spin orbit calculations in magnetic case to my system (XY2Z2-type, tetragonal). <br>
scf completed successfully. But when i tried to run band i got error. My commands are..<br>
<br>x lapw1 -band -up<br>x lapw1 -band -dn<br>x lapwso -band -up<br>x lapwso -band -dn<br><br>when i entered "x lapwso -band -dn" , I got error like below..<br><br> ERROR IN OPENING UNIT: 9<br> FILENAME: <br>
./4k.vector <br> STATUS: old FORM:unformatted<br>OPEN FAILED<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br><br>After this i run x irrep -so -up<br>
x irrep -so -dn<br> x spaghetti -so -up<br> x spaghetti -so -dn<br><br>remaining commands are running without any error.<br><br>Finally i got the same band structures for both up and down.<br>
<br><br>For another compounds also ( which are same XY2Z2-type, tetragonal) I am getting the same type of error at the same command.<i>.<br><br><br></i>Please give me suggestions..<br><br><br>Thanking you in advance..<br>
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