Not sure if it helpful or not, but should it be, there was a thread of
posts related to force minimization back in March of 2021, in it you can
see it references a "README_Constraints.pdf":
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html
The README_Constraints.pdf appears to be identical to the "Constraint
structure optimization (pdf)" link which is on the WIEN2k webpage among
other structure optimization documentation (Structure
optimization-notes, Notes on the mixer, ...):
http://www.wien2k.at/reg_user/textbooks/
Kind Regards,
Gavin
WIEN2k user
On 7/3/2022 1:26 PM, shamik chakrabarti wrote:
Dear Wien2k users,
I have a basic question. When the force
at each atom is calculated & compared with the cut-off values ( ~ 2
mRy/a.u.) & if the force at each atom is found to be larger than the
cut-off values, the shifting of atomic coordinates occurs for
searching equilibrium. Now, here the question arises:
*How did the algorithm know which way to proceed? *
For volume optimization, we fed the data of the lattice parameters &
the code performs the calculation on the same. But during force
minimization, we did not feed the values of atomic coordinates apart
from the initial values, still the code search for new atomic
coordinates spontaneously? Is it AI?
Looking forward to your reply
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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