[Pw_forum] Further problems with vc-relax

cazzato at democritos.it cazzato at democritos.it
Mon Nov 15 09:37:42 CET 2004

Scrive "Jose C.Conesa" <jcconesa at icp.csic.es>:

> My initial vc-relax run attempt used dt= 4.8 fs and ecutwfc = 16 Ry. The
> error kept arising even using dt =0.5 fs and/or ecutwfc = 35 Ry (well, in 
> the first case it went a few steps further, but crashed anyway before
> arriving to time = 4.5 fs). I would say that it is unreasonable that the
> program crashes due to these parameter values for a GaP system and using
> a standard LDA norm-conserving pseudopotential. Should the program be
> changed? Or is the reason for the crash elsewhere?

Dear José, 

running the job you provide, it also occurs to me that pw
early stops using the initial guess of dt and ecutwfc. Nevertheless, a
slight adjustment of the parameter values, like Paolo Giannozzi suggested,
seems to work well. Please check if the input file in attachment runs fine
for you

Paolo Cazzato

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