and the macroscopic dielectric tensor LEPSILON = .TRUE. #LRPA = .TRUE. #LPEAD = .TRUE. ## to get the ionic contribution ## to the macroscopic dielectric...
14 KB (2,054 words) - 13:21, 14 November 2019
.TRUE. ; LPEAD = .TRUE. OMEGAMAX = 40 By specyfing ALGO=Nothing we do nothing except reading the WAVECAR file. Using LOPTICS=.TRUE. and LPEAD=.TRUE. we...
6 KB (791 words) - 13:20, 14 November 2019
#EDIFF = 1E-6 #LEPSILON = .TRUE. ## try to add this to the DFPT calculation #LPEAD = .TRUE. ## to get the ionic contributions to the ## static dielectric properties...
2 KB (308 words) - 13:20, 14 November 2019
in the consecutive BSE calculation should be the same! LOPTICS = .TRUE.; LPEAD = .FALSE. ISYM = -1 OMEGAMAX = 40 Finally the averaging over multiple grids...
6 KB (1,027 words) - 13:47, 14 November 2019
NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.1 NEDOS = 2000 # you might try #LPEAD = .TRUE. ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8 Mind: make a copy of your WAVECAR...
7 KB (1,091 words) - 08:43, 14 November 2019
= 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX = 40 The KPOINTS file will be automatically generated in...
7 KB (1,046 words) - 14:17, 14 November 2019
differences (slower). ############################################ #IBRION = 6; LPEAD=.TRUE; LCALCEPS=.TRUE. #NFREE = 2 ; POTIM = 0.015 #In both 1 and 2 the calculated...
8 KB (1,185 words) - 13:13, 11 November 2021
