Thank you Sir, I will try it!!
regards
Chin S.
On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard
<fec...@uni-mainz.de> wrote:
If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you
have to optimize as orthorhombic (etc.)
.... or for whatever structure you mean with pseudocubic
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu
[chinsa...@yahoo.in]
Gesendet: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure
Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?
I looked over mailing list and the UG but I could not find any information.
regards
Chin S.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
