[Wien] About the awk version WIEN2K script use

[Peter Blaha]

runfsm_lapw does not have support for   -min

So you need to change manually "TOT" to "FOR" in case.in2 and "MSR1" to 
"MSR1a" in case.inm. In addition create case.inM yourself (x pairhess 
-copy). and use -i 999

The runfsm script will also not switch back to MSR1 mode when forces are 
small, so eventually you have to stop manually (touch .stop).


On 11/11/2014 08:14 AM, Laurence Marks wrote:
> I am on travel so can only give an incomplete answer. I can think of
> three possibilities:
> a) You have no free atoms. Unlikely for a supercell unless you edited
> case.inM.
> b) run_fsm did not change case.in2(c) to FOR as Gavin said. Possible
> script bug, please check case.in2(c).
> c) Lower/upper case problem. Wien2k is Unix, so requires them to be
> different unlike windows. Sometimes OSX is installed with windows
> default, as discussed previously on the list.
>
> On Nov 11, 2014 1:03 AM, "Gavin Abo" <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     "Valence corrected forces are needed" most likely means that you
>     need to add the Pulay force by setting the FOR switch in case.in2(c)
>     [refer to page 123 in the Wien2k 14.2 usersguide:
>     http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ,
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html
>     ]. However, Prof. Marks can probably better comment on that.
>
>     On 11/10/2014 3:28 PM, Hu, Wenhao wrote:
>>     Thanks Peter. This problem is resolved by installing gawk. And
>>     also thanks Martin, it's good to know about the difference between
>>     gawk and BSD gawk.
>>
>>     But I met another problem at the moment. After two scf cycles, I
>>     got a message saying that:
>>
>>     "'Mixer' - Valence corrected forces are needed"
>>
>>     in the "mixer.error" file. As I said, I'm doing a fixed spin
>>     momentum calculation with structure optimization(MSR1a mode). The
>>     crystal structure I'm looking at is a Nickel doped 2x2x2 SiC
>>     supercell. I appreciate any comments.
>>
>>     I don't know what file is related with this problem. So let me
>>     know what file you think will help to locate the error. I'll post
>>     them later.
>>
>>     Best,
>>     Wenhao
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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