Dear Wien2k users,
I have a basic question regarding convergence
achieved in structural model. If we see that one type of structure (with
definite space group symmetry) converge smoothly with much less number of
iteration ~ 25 iterations while another type of structure with primitive
lattice converge with a large number iterations ~ 100 iterations, can we
qualitatively conclude that structure 1 is more stable & correct structure
in comparison to structure 2, before simulating energy of the two
structures for comparison.
Looking forward to your response eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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