Dear All
I have problem in calculating the band structure, so i saw this email on the
wien2k site
Thank you very much for this report and the analysis. It will be updated in the
next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas:
Hey everyone, I've bee having an issue with
Hello sikander,
It's not a configuration file but a source code file, the can be found
at $WIENROOT/SRC_spaghetti/spag.f
I see that in wien2k 13 it's been updated to 9. If you change it
you'll have to recompile spaghetti.
Regards,
Michael Sluydts
sikandar azam schreef op 25/02/2014
Hello everybody, I want to ask about the optimization of atomic positions, How
to do it
Thank you so much
Best regards
M. Hadjab
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
I want to ask about the optimization of atomic
positions, How to do it
See the usersguide, Sec. 5.3.2.
Stefaan
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
Thanks a lot! Now the problem solved. I did not change the nonequivalent
atoms after adding an atom manually, thought it would change atomatically.
After doing this, the symmetry complains no error again. Thanks again for
your kind help!
2014-2-25 下午3:41于 Stefaan Cottenier
5 matches
Mail list logo