[Wien] lapw2 -almd -band

[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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