is by means of density functional perturbation theory (LEPSILON=.TRUE.). INCAR (see INCAR.LEPSILON) ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 ## to get the Born...
14 KB (2,054 words) - 13:21, 14 November 2019
Static dielectric properties by means of DFPT #NBANDS = 4 #EDIFF = 1E-6 #LEPSILON = .TRUE. ## try to add this to the DFPT calculation #LPEAD = .TRUE. ##...
2 KB (308 words) - 13:20, 14 November 2019
but does not allow for METAGGA use. ###################### IBRION = 8; LEPSILON=.TRUE. #2# Finite differences (slower). ############################################...
8 KB (1,185 words) - 13:13, 11 November 2021
