[Wien] About the awk version WIEN2K script use

[Laurence Marks]

Minor correction - you do not have to do "x pairhess" yourself unless you
want to change the parameters -- mixer will call it for you.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Nov 11, 2014 2:45 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

> 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
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141111/e86c3c7d/attachment.html>