[Pw_forum] lelfield

[Jiri Houska]

Dear Lorenzo,
thanks for the answer. The relaxation is from scratch (not restarted),  
QE 4.0.3, running on cluster consisting of quadcore Xeon E5472 (3 GHz,  
12 MB cache), happened for both (1) fixed occupations [used originally  
for material with a band gap] and (2) cold smearing.
Thanks for now,
Jiri


Quoting Lorenzo Paulatto <paulatto at sissa.it>:

> In data 21 ottobre 2009 alle ore 10:17:34, Jiri Houska
> <jhouska at kfy.zcu.cz> ha scritto:
>> I have
>> permissions and disc quota, the only thing which changed are the 5
>> lines above.
>
> Dear Jiri,
> the information you provide is clearly not enough to give you any
> advice... but I can ask you a couple of questions:
> 1) after adding the electric field via Berry-phase did you restarted the
> calculation from scratch?
> 2) which hardware are you using?
> 3) which version of QE are you using?
> 4) are you using any kind of smearing for occupations?
>
> cheers
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
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