Dear Prof. Blaha and wien2k users Can u please guide me how to run DFT+U
calculation of SnTaO3 perovskite.
i have done following steps but they are not working:
Run a scf with DFT+U option and set appropriate value (0.95) of U in case.inorb
but not sure what to change in cade.indm
then conve
___
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
Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT
based calculations are compared with experimentally calculated values at > 0 K
temp"
thanks
Date: Tue, 9 Jun 2015 12:12:06 +
From: rahn...@hsu.ac.ir
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no
Hello to all wien2k community,
I am using wien2k 11.1 and want to calculate optical
properties of a non-spin polarized perovskite compound with no spin orbit
coupling and no inversion symmetry. I am doing following steps:
I run normal scf with
5000 k points and converge energy.
After converg
If a compound is not dynamically stable in ground state then
its mechanical properties can be calculated via wien2k??
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman
If a compound is not dynamically stable in ground state then
its mechanical properties can be calculated via wien2k??and with which
approach. ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theoc
6 matches
Mail list logo