[Wien] Error in LAPW2DM

Gavin Abo gsabo at crimson.ua.edu
Tue Jul 7 02:19:06 CEST 2015


Did you apply the source code fix to symmetso's clmchange.f of WIEN2k 
14.2 and accept the new structure generated by symmetso during initso [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html 
]?

There is clmchange.f at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html

or you might be interested in using clmchange.patch instead at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2

(click "WIEN2k-Patches" link, then "Download ZIP" button)

On 7/6/2015 4:05 AM, rahnama at hsu.ac.ir wrote:
> Dear Wien2k users,
> I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having problem at the lapwdm step when both -so and -orb are turned on(Error in LAPW2DM). Also,There is not any errors if I run with only the -orb option (no spin-orbit coupling)or visa versa.
> Your guidance to solve this problem will be greatly appreciated.
> Yours,
> Hossein
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