[Pw_forum] SCF correction problem in relaxation

[Lex Kemper]

Dear Jhon,

In that case, how about trying 1.0D-8 or 1.0D-10?

Cheers,

Lex Kemper
Department of Physics and QTP
University of Florida

Jhon W. González wrote:
> 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.
>