<p dir="ltr">You should run x pairhess -copy before the min_lapw. Then if you change something in case.inM (like fixing atomic positions) run x pairhess -copy again.</p>
<div class="gmail_quote">On May 25, 2013 7:38 AM, "Seyyed Mojtaba Zareii (Alavi Sadr)" <<a href="mailto:smojtaba.zareii@gmail.com">smojtaba.zareii@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi dear wien2k users<br>
I want to execute “mini.positions” program to obtain the equilibrium<br>
Wyckoff atomic positions (relaxation). I followed the following steps<br>
before executing “mini.positions”:<br>
1- Create case.struct file.<br>
2- Run initialization<br>
3- Run scf in Terminal to evaluate FGL on each atoms as : “run_lapw<br>
–fc 1.0 –ec 0.0001 –in1ef”<br>
Once SCF calculations finished, I looked for the FGL values on each<br>
atoms (in case.scf or Analyse) and concluded that the forces (FGL) on<br>
some atoms are more than 5 mRy/bohr and hence it is necessary to run<br>
“min_lapw” program (“mini.positions”) for my compound. Everything is<br>
Okay to here.<br>
However, when I wanted to run “min_lapw” program, Case.inM file was<br>
blank and therefore<br>
min –j ‘run_lapw –I –i 1000 –fc 1.0 –ec 0.0001’<br>
was stopped with error messaage immediately. I think the problem<br>
originated from the blank case.inM file, and I do not know why it is<br>
blank while it should be created automatically.<br>
<br>
Could anyone please help me to solve this problem?<br>
Thank you<br>
Zareii<br>
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</blockquote></div>