[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150706/bfdaff4f/attachment.html>
More information about the Wien
mailing list