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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