[Pw_forum] md calculation and constraints in 4.3.2

[Jean-Roch Huntzinger]

On Monday, January 09, 2012 16:25:41 Paolo Giannozzi wrote:
> may I suggest experiment instead of theory? 

Sure !

> replace the above check
> with a weaker one
> 
>      IF ( lbfgs .OR. lmovecell ) CALL errore( 'iosys', &
>                 'constraints only with fixed-cell dynamics', 1 )
> 
> and please report if it works or not.

It works (patch attached for convenience). 
And with xcrysden animation,
at first sight the constraints seem fulfilled,
thank you !

Should I file a bug report ? 
 
And thank you also for the additional explanations.

Best regards,
Jean-Roch Huntzinger

-- 
L2C/SMC UMR 5221 - Université Montpellier 2, CNRS
case courrier 074
34095 Montpellier cedex 5
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