Yes, you can use -min with DFT+U.
On Saturday 2019-07-20 12:05, Shamim Sk wrote:
Date: Sat, 20 Jul 2019 12:05:34
From: Shamim Sk
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Regarding Relaxation Calculation in DFT+U
Dear Prof. P. Blaha
Dear Prof. P. Blaha & WIEN2k Community,
Can we implement the force minimization using "run_lapw -min -fc 0.5 -ec
0.0001 -cc 0.001" in DFT+U calculation ?
Thank you,
Shamim Sk
IIT Mandi, HP, India.
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See the WIEN2k userguide at pages 177, 178 ...
One can constrain individual positions incase.inMor define linear
constrains for several po-sitions usingcase.constraint(thanks to
B.Yanchitsky (Kiev, y...@imag.kiev.ua); for detailssee comments in
the SRCtemplates/template.constraint
Hi all users..I am in need of some papers regarding explanation of charge
density using wein2k in pdf form. Regards
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You can edit by hand case.inM, setting values to zero.
However, this is often bad science. People think that, for instance for a
surface, fixing some atoms is a better model and faster. Neither is true.
You should have a very, very good reason to fix an atomic position.
_
Professor Laurence
Dear Prof. P. Blaha & WIEN2k Community,
In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc
0.001" , is it possible to keep the positions of some of the atoms in the
supercell fixed ?
Thank you,
Shamim Sk
IIT Mandi, HP, India.
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