<div dir="ltr"><div><div><div><div><div><div><div><div><div><div><div><div><div>Dear Prof. Peter Blaha,<br> <br></div>I initiated the calculations in magnetic case. <br><br></div>After initiating the calculations i gave run command as "runfsm_lapw -m 1.95 -ec 0.000001".<br>
<br></div>In my case.scf file i got the magnetic moment value as 1.95 bohr magneton as i was gaven in the run command.<br><br></div>After this step i continued for band like as follows<br><br></div>x lapw1 -band -up<br><br>
</div>x lapw1 -band -dn<br><br></div>x irrep -up<br><br></div>x irrep -dn<br><br></div>x spaghetti -up<br><br></div>x spaghetti -dn<br><br></div>I got the same band results as previous one with run command "runsp_lapw -ec 0.000001".<br>
<br></div>How can i proceed further?<br><br></div>Thank you in advance .<br><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Mar 6, 2014 at 10:11 AM, Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Peter Blaha,<br><br></div>Thank you very much for your replay. I will get back to you with my results after using this command.<br>
<br></div>Thanking you ..<div><div class="h5"><br><div class="gmail_extra"><br><br>
<div class="gmail_quote">On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
runfsm -m XX<br>
<br>
Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
Dear Users,<br>
I want to fix the magnetic moment to my system. How to do these fixed magnetic moment calculations?.<br>
<br>
Thank you very much in advance.<br>
<br>
<br>
<br>
<br>
<br></div>
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Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
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