[Pw_forum] question on structurerelax

[Stefano Baroni]

which system?
we are decent physicists/chemists, but very poor as psychics ;-)
S.

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

> 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.
>
>                            gao
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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