[Wien] lapw2 -almd -band

[Peter Blaha]

Thank's for the report.

I've made a corresponding change for the next release.

Am 27.01.2015 um 19:59 schrieb Priyanka Seth:
> Hello,
>
> I am writing in reference to an issue previously raised that I too have encountered. At the moment, on both Wien2k v14 and v13, running x lapw2 -almd -band is unsuccessful
> with the following error:
>
>>   Error in LAPW2
>>   'FERMI' - number of k-points inconsistent when reading kgen
>>   'FERMI' - check IN1 and KGEN files!
>
> This step is necessary to run dmftproj -band.
>
> However, if I manually modify the case.in2 file after x lapw1 -band has completed and replace TETRA with ROOT and TOT with QTL, following the recommendation in the message
> below (sorry, I could not reply to the thread message), x lapw2 -almd -band runs successfully.
>
> Perhaps you could make the necessary modifications in the lapw2 script such that both options (-almd and -band) can be passed together for the next release?
>
> Best wishes,
> Priyanka Seth
> ---
>
> [Wien] lapw2 error. <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=subject:%22%5BWien%5D+lapw2+error.%22&o=newest>
>
> Peter Blaha <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Peter+Blaha%22> Mon, 12 Nov 2012 09:10:41 +0100
> <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20121112>
>
> I don't know if -almd and -band works properly together. Never tried.
>
> In any case, check your lapw2.def and case.in2(c) file. The "-band" option
> should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in
> case.in2.
>
> If the "Fermi-method is still TETRA, it stops since it finds out that
> you bandstructure-kmesh is of course incompatible with TETRA.
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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