[Pw_forum] total energy
Laurence Marks
L-marks at northwestern.edu
Wed Apr 13 10:06:10 CEST 2011
Hmmmm, error from Exc & Vxc, more than 0.01 eV per atom.....
On Apr 13, 2011 2:47 AM, "Stefano de Gironcoli" <degironc at sissa.it> wrote:
> I don't think you'll need so many digits...
> anyhow if you add a few digits in the output and you tighten the
> conv_thr to less than 1.d-10
> the numbers you'll get should be self-consistent at that level...
> however, it would be extremely difficult to converge k-point sampling
> and/or cutoff at that accuracy.
> not to mention the uncertain error due to the choice of xc.
>
> stefano
>
>
> On 04/13/2011 06:30 AM, Shyam Khambholja wrote:
>> Thank you Dr. Stefano.
>>
>> I need it for calculation of themodynamic properties.
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/9d0fbd08/attachment.htm
More information about the Pw_forum
mailing list