[Pw_forum] vc-relax

Paolo Giannozzi giannozz at nest.sns.it
Tue Sep 12 00:02:10 CEST 2006

On Monday 11 September 2006 21:16, Eric Abel wrote:

> This is really the first problem I have encountered using PWSCF where
> things didn't behave as they should.  Could it be that I am using 2.1?

it could. Several problems in variable-cell calculations have been
fixed in recent versions. From file Doc/BUGS:
Fixed in version 2.1.3:
  *  damped variable-cell dynamics in PWscf was not working properly
Fixed in version 2.1.2:
  *  variable-cell dynamics and optimization was not working in parallel

Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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