[Pw_forum] total energy
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.
> 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
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