[Pw_forum] Problems using 'relax' with bfgs

Paolo Giannozzi giannozz at nest.sns.it
Thu Mar 2 15:01:02 CET 2006

On Thursday 02 March 2006 11:23, Gabriele Sclauzero wrote:

> In the attachment is the graph with the energy flips: 
> someone might say that the difference is not so much

5 micro-eV is definitely "not so much", to say the least

> but the forces on the two atoms I let move are still higher
> than the threshold. 

if the atomic positions change very little from one iteration 
to another (and I would be surprised if they didn't) just raise 
the threshold on forces


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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