[Pw_forum] SCF correction problem in relaxation

[Lorenzo Paulatto]

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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