<p dir="ltr">Minor correction - you do not have to do "x pairhess" yourself unless you want to change the parameters -- mixer will call it for you.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Nov 11, 2014 2:45 AM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">runfsm_lapw does not have support for -min<br>
<br>
So you need to change manually "TOT" to "FOR" in case.in2 and "MSR1" to<br>
"MSR1a" in case.inm. In addition create case.inM yourself (x pairhess<br>
-copy). and use -i 999<br>
<br>
The runfsm script will also not switch back to MSR1 mode when forces are<br>
small, so eventually you have to stop manually (touch .stop).<br>
<br>
<br>
On 11/11/2014 08:14 AM, Laurence Marks wrote:<br>
> I am on travel so can only give an incomplete answer. I can think of<br>
> three possibilities:<br>
> a) You have no free atoms. Unlikely for a supercell unless you edited<br>
> case.inM.<br>
> b) run_fsm did not change case.in2(c) to FOR as Gavin said. Possible<br>
> script bug, please check case.in2(c).<br>
> c) Lower/upper case problem. Wien2k is Unix, so requires them to be<br>
> different unlike windows. Sometimes OSX is installed with windows<br>
> default, as discussed previously on the list.<br>
><br>
> On Nov 11, 2014 1:03 AM, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><br>
> <mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>> wrote:<br>
><br>
> "Valence corrected forces are needed" most likely means that you<br>
> need to add the Pulay force by setting the FOR switch in case.in2(c)<br>
> [refer to page 123 in the Wien2k 14.2 usersguide:<br>
> <a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ,<br>
> <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html</a><br>
> ]. However, Prof. Marks can probably better comment on that.<br>
><br>
> On 11/10/2014 3:28 PM, Hu, Wenhao wrote:<br>
>> Thanks Peter. This problem is resolved by installing gawk. And<br>
>> also thanks Martin, it's good to know about the difference between<br>
>> gawk and BSD gawk.<br>
>><br>
>> But I met another problem at the moment. After two scf cycles, I<br>
>> got a message saying that:<br>
>><br>
>> "'Mixer' - Valence corrected forces are needed"<br>
>><br>
>> in the "mixer.error" file. As I said, I'm doing a fixed spin<br>
>> momentum calculation with structure optimization(MSR1a mode). The<br>
>> crystal structure I'm looking at is a Nickel doped 2x2x2 SiC<br>
>> supercell. I appreciate any comments.<br>
>><br>
>> I don't know what file is related with this problem. So let me<br>
>> know what file you think will help to locate the error. I'll post<br>
>> them later.<br>
>><br>
>> Best,<br>
>> Wenhao<br>
><br>
><br>
><br>
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<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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