[Pw_forum] Smearing Problem

[Elham]

Thanks so much dear PANG Rui and Arellano for sharing your experience with
me

I agree with you about gaussian smearing.
I for determine degauss, amont of deguss is good that (-TS) is zero and tot
magnetization is converged for magnetic systems.
I use 0.001 Ry for pure surface relaxation is good and magnetic property is
true and 0.003Ry for DOS calculation. but when I add molecule in surface
use  this degauss is not good for magnetic properties I run ferromagnetic
state but I see the tot=0 and absolute=0.85 (anti ferromagnetic state)

Is it True or not?

and I don't totally clear for me this sentence from this link "
http://theossrv1.epfl.ch/Main/ElectronicTemperature"?

For large temperatures, the results will be independent of k-sampling -
i.e. all k-point samplings are sufficient to get statistically accurate
results. At lower temperatures, the curves will start separating from each
other - the first one to go is the one with the smaller sampling, since at
smaller temperature it will have the largest integration errors.

Thanks so much
Elham

On Wed, Jul 8, 2015 at 12:28 PM, Elham <e.chemistry83 at gmail.com> wrote:

> Hi Dear experts pwscf
>
> I have  questions about this topic.
>
> Prof. Nicola two solution suggested. For every solution for every
> calculation must be relaxed or scf calculation?
>
> This is so long calculation for big system for determine best smearing.
>
> another Question about (-TS) is must be zero?
>
> Which of them is Best smearing tag for calculation (Gaussian or mv or mp
> or fd)?
>
> Thanks so much
>
> Elham
>
>
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