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<div class="moz-cite-prefix">You can probably figure out how to use
clmextrapol_lapw by looking at an optimize.job script:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12208.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12208.html</a><br>
<br>
Based on the optimize.job script in the post at:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00643.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00643.html</a><br>
<br>
It looks like the steps for a spin-polarized calculation would be:<br>
<br>
1- First i run the program with lattice parameter 6.08 or 6.98 <br>
2- save_lapw -d xxx<br>
3- x dstart -super<br>
x dstart -super -up<br>
x dstart -super -dn<br>
4- changing struct file (lattice parameter) <br>
5- clmextrapol_lapw<br>
clmextrapol_lapw -up<br>
clmextrapol_lapw -dn<br>
6- runsp_lapw<br>
<br>
On 7/3/2015 3:15 PM, Seyyed Amir Abbas Emami wrote:<br>
</div>
<blockquote cite="mid:1435958108840852179@birjand.ac.ir" type="cite">
<style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style>Thank
you very much dear Lyudmila.<br>
<br>
I think your suggestion is correct. But i have a question about
clmextrapol_lapw. How can i use this script. Is the below steps
correct?<br>
<br>
1- First i run the program with lattice parameter 6.08 or 6.98 <br>
2- save_lapw -d xxx<br>
3-changing struct file (lattice parameter) <br>
4-runsp_lapw<br>
<br>
or after step 2 i have to run initial_lapw.<br>
</blockquote>
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