[Pw_forum] vc-relax

[Paolo Giannozzi]

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
-- 
Paolo Giannozzi             Phone:   +39/050-509876
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