Dear Pro. Blaha and wien users,
Greetings.
During running mini with LSDA+SO on BaIrO3(with WIEN2k_11.1), I find
the total forces are extremely large.It looks like:
=
grep :FOR004 30*.scf_mini
:FOR004:
No, You cannot use the forces and SO simultaneously.
What you can do is to switch off SO for the lighter atoms (eg. O) in
your structure (case.inso) and optimize only those positions, where
SO is switched off (constraining the SO-atoms in case.inM).
On 11/29/2012 03:31 AM, arrinas wrote:
Dear
Never tried it myself, but this might be ok ?
On 11/29/2012 09:30 AM, ?? wrote:
Dear Pro. Blaha,
Thank you very much for replying me.
I have known that the forces and SO cannot use simutaneously,
but I still have a question about that if it is OK to add an external
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