Forget the case_1, ..2,... files. These are intermediate files during force
optimization.
As you said, you will get final case_abc_1.scf, ..2,.. files. They should have
small forces (check it out)
and have optimized internal positions. These files (energies) and the
corresponding struct
Sir,
Thank you Sir. Thank you very much for your response.
with regards,
On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Forget the case_1, ..2,... files. These are intermediate files during
force optimization.
As you said, you will get final
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