Basically the steps are correct.
Only for step (4): if min_lapw works well for your case, you may
continue. However, remember that the recommended way to optimize
positions is now:
run_lapw -min
Regards
Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
Dear Wien2k users,
If I want to keep some positions of atoms of
a primitive cell during force minimization should I follow the following
steps;
(1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z)
which I want to remain fixed in case.inM
(2) remove file case.tmpM
(3) x pairhess
(4) min_lapw
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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