Dear Sir,
My question is about changing bfgs controlling parameter changes
the lattice parameters and the total force convergence.
Total force = 0.000082 Total SCF correction = 0.000002
Total force = 0.014421 Total SCF correction = 0.000014 (for changed
bfgs parameters)
While I changes bfgs controlling parameter, code gives the almost same
lattice parameters for the same input.But total force on structure is
different for changed bfgs parameters output from output file of default
bfgs parameter input.
I am sorry if my question was not clear sir.
With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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