[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?

With this graph how to detrmine best smaring (Ry)?

[image: Inline image 1]

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. Atlower 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
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