YES ! Force optimization is MUCH more important than anything else.
Lattice parameters are usually well known from experiment (and more
accurate than DFT), but atomic positions are often NOT well known
experimentally.
Exception: Some structures like NaCl have "fixed positions by symmetry".
So you have to find out yourself, if you have forces.
How to do: Simply edit optimize.job and activate the -min switch in
the run_lapw line.
ad 2): If your minimum is close enough to one of your relaxed structures: no
However, whenever you change a,b or c, do a force optimization.
On 6/21/20 9:01 AM, shamik chakrabarti wrote:
Dear Wien2k users,
I have two queries;
(1) Should we have to do force minimization *simultaneously* for each
step (a) V optimization, (b) c/a optimization, (c) b/a optimization for
a orthorhombic crystal?
(2) After a, b, c optimization should we have to do force minimization
again? (I think yes!)
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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P.Blaha
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