ISMEAR
ISMEAR = -5 | -4 | -3 | -2 | -1 | 0 | [integer]>0
Default: ISMEAR = 1
Description: ISMEAR determines how the partial occupancies fnk are set for each orbital. SIGMA determines the width of the smearing in eV.
- ISMEAR=N (N>0): method of Methfessel-Paxton order N.
- Mind: For the Methfessel-Paxton scheme the partial occupancies can be negative.
- ISMEAR=0: Gaussian smearing.
- ISMEAR=−1: Fermi smearing.
- ISMEAR=−2:partial occupancies are read in from the WAVECAR or INCAR file, and kept fixed throughout run.
- To set the occupancies specify
FERWE = f1 f2 f3 ... f(NBANDS)
- and for spin-polarized calculations, additionally
FERDO = f1 f2 f3 ... f(NBANDS)
- in the INCAR file. The (partial) occupancies must be specified for all bands and k-points. The band-index runs fastest. The occupancies must be between 0 and 1 (for spin-polarized and non-spin-polarized calculations).
- Mind: Partial occupancies are also written to the OUTCAR file, but in this case they are multiplied by 2, i.e. they are between 0 and 2.