Different total magnetic moment values with tetrahedron and Gaussian smearing
Posted: 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.
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.