[Pw_forum] question on structurerelax

Paolo Giannozzi giannozz at nest.sns.it
Mon Nov 27 13:05:45 CET 2006

On Nov 27, 2006, at 12:23 , Guoying Gao wrote:

>     When I did scf calculation with experimental parameters
> (experimental pressure 80GPa), the output file gave P=164GPa,
> the bond length is near equivalent to that of experiment, why so
> large diverge in pressure?
> Anyone who knows the reason is welcomed.

one well-known potential reason is the slow convergence
of pressure with respect to cutoff

Paolo Giannozzi, Democritos and University of Udine, Italy

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