[Pw_forum] SCF correction problem in relaxation

[Jhon W. González]

Thaks, but I have tried several configurations including: 

* mixing_mode =  'local-TF' and 'plain' 
* conv_thr = 1.0D-7, 1.0D-6, 1.0D-5, 1.0D-4, 1.0D-3, 1.0D-2, 1.0D-1
and always get the same warning "SCF correction compared to forces is too large, reduce conv_thr"

 

Jhon W. González

Universidad Técnica Federico Santa María
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----- Mensaje original ----
De: Lorenzo Paulatto <paulatto at sissa.it>
Para: PWSCF Forum <pw_forum at pwscf.org>
Enviado: sábado, 30 de mayo, 2009 6:29:56
Asunto: Re: [Pw_forum] SCF correction problem in relaxation


Dear John,
it means that your convergence threshold is too big:
>       conv_thr = 1.0D-5 ,
it is at least 10 and at most 10 thousand times larger than an acceptable
convergence threshiold. Either increase it or increase the upscale
parameter.

regards

P.S. you could also try and search the mailing list archive:
<http://www.google.es/search?q=pw_forum+%22SCF+correction+compared+to+forces+is+too+large%22+site%3Ademocritos.it&btnG=Cerca>
please note that the same question has been asked and answered no more
than 7 days ago.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:  http://people.sissa.it/~paulatto/



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