Different total magnetic moment values with tetrahedron and Gaussian smearing

Queries about input and output files, running specific calculations, etc.


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neha_kapila
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Different total magnetic moment values with tetrahedron and Gaussian smearing

#1 Post by neha_kapila » Thu Apr 01, 2021 5:49 am

Hello everyone.

I am currently working on magnetic property studies in transition metal dichalcogenides. For two different inputs such as tetrahedron (ISMEAR= -5) and Gaussian smearing (ISMEAR = 0, SIGMA= 0.05), I am getting different total magnetic moment values in the OUTCAR file. Kindly provide suggestions which is more accurate because I am doing all other calculations using tetrahedra but for DOS calculations I need Gaussian smearing.
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merzuk.kaltak
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Re: Different total magnetic moment values with tetrahedron and Gaussian smearing

#2 Post by merzuk.kaltak » Thu Apr 01, 2021 11:45 am

Hello,
Please provide the corresponding input and output files (INCAR, KPOINTS, POSCAR, POTCAR and OUTCAR).
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