[Pw_forum] question on structurerelax

Guoying Gao gaoguoying at gmail.com
Mon Nov 27 12:23:07 CET 2006

Dear everyone,
     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. Thanks in advance.


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