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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