Jun 11, 2024 · Description: ISMEAR determines how the partial occupancies fnk are set for each orbital. SIGMA determines the width of the smearing in eV.

Jul 3, 2024 · Number of k points and method for smearing · For semiconductors or insulators always use the tetrahedron method (ISMEAR=-5), if the cell is too large to use ...

Mar 19, 2024 · I have used ISMEAR = -5 and NEDOS = 3000. Do I need to make any change in these parameters or any other parameters to get a smooth plot? I performed the DOS ...

Jun 12, 2024 · The solution in this case should be to update ISMEAR to 0 (and set SIGMA to 0.05). However, that's not done. Instead, Custodian tries to increase the number of ...

Apr 12, 2024 · A DOS calculation is typically done in two steps: (1) a self consistent, static, converged calculation and (2) a non-self consistent calculation.