<div dir="ltr"><div><div><div>Dear Prof. Peter Blaha,<br><br></div> Thank you very much for your replay and suggestion.<br><br> Your doubt is correct. I got the exact similar ones.<br><br></div>I will change the case.insp file and i will get back to you once i got the result.<br>
<br></div>Thanking you.<br><div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Mar 7, 2014 at 9:28 PM, 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">I very much doubt that you got the "same" bands, probably you got "very similar" ones.<br>
<br>
Anyway, runfsm uses 2 different fermi-energies for up and dn and you should plug in these two fermi energies into case.insp if you want to see the "enhanced splitting".<div class=""><br>
<br>
On 03/07/2014 08:19 AM, Peram sreenivasa reddy wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Dear Prof. Peter Blaha,<br>
<br>
I initiated the calculations in magnetic case.<br>
<br>
After initiating the calculations i gave run command as "runfsm_lapw -m<br>
1.95 -ec 0.000001".<br>
<br>
In my case.scf file i got the magnetic moment value as 1.95 bohr<br>
magneton as i was gaven in the run command.<br>
<br>
After this step i continued for band like as follows<br>
<br>
x lapw1 -band -up<br>
<br>
x lapw1 -band -dn<br>
<br>
x irrep -up<br>
<br>
x irrep -dn<br>
<br>
x spaghetti -up<br>
<br>
x spaghetti -dn<br>
<br>
I got the same band results as previous one with run command "runsp_lapw<br>
-ec 0.000001".<br>
<br>
How can i proceed further?<br>
<br>
Thank you in advance .<br>
<br>
<br>
<br>
On Thu, Mar 6, 2014 at 10:11 AM, Peram sreenivasa reddy<br></div><div class="">
<<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a> <mailto:<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.<u></u>com</a>>> wrote:<br>
<br>
Dear Peter Blaha,<br>
<br>
Thank you very much for your replay. I will get back to you with my<br>
results after using this command.<br>
<br>
Thanking you ..<br>
<br>
<br>
<br>
On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha<br></div>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>><div class="">
<br>
wrote:<br>
<br>
runfsm -m XX<br>
<br>
Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy:<br>
<br>
Dear Users,<br>
I want to fix the magnetic moment to my<br>
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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------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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