xml of the LOPTICS=.TRUE. run (e.g., vasprun_loptics.xml), you might execute plotall to compare the dielectric functions computed with LOPTICS=.TRUE. and...
14 KB (2,052 words) - 13:21, 14 November 2019
corresponding WAVEDER file we additionally specify LOPTICS=.TRUE.. INCAR (see INCAR.DIAG) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.1 NEDOS = 2000 # you...
7 KB (1,091 words) - 11:10, 11 June 2024
corresponding WAVEDER file we additionally specify LOPTICS=.TRUE. INCAR ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. NEDOS = 2000 ISMEAR = 0 SIGMA = 0.05 GGA...
7 KB (1,000 words) - 12:41, 3 June 2024
.FALSE. LOPTICS = .TRUE. ; LPEAD = .TRUE. OMEGAMAX = 40 By specyfing ALGO=Nothing we do nothing except reading the WAVECAR file. Using LOPTICS=.TRUE. and...
6 KB (791 words) - 13:20, 14 November 2019
with LOPTICS = .TRUE. (see above) #ALGO = CHI ; LSPECTRAL = .FALSE. #LRPA = .FALSE. ## be sure to take the same number of bands as for ## the LOPTICS = ...
2 KB (308 words) - 13:20, 14 November 2019
DIAG): ALGO = Exact NBANDS = 64 NELM = 1 LOPTICS = .TRUE. ISMEAR = 0 ; SIGMA = 0.05 In this step one needs to set LOPTICS=.TRUE. so that VASP calculates the...
7 KB (1,120 words) - 13:21, 14 November 2019
number of bands in the consecutive BSE calculation should be the same! LOPTICS = .TRUE.; LPEAD = .FALSE. ISYM = -1 OMEGAMAX = 40 Finally the averaging...
6 KB (1,027 words) - 13:47, 14 November 2019
PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS ALGO = Exact LOPTICS = .TRUE. INCAR ionic contributions to the frequency dependent dielectric...
8 KB (1,185 words) - 13:13, 11 November 2021
from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit Restart...
14 KB (1,763 words) - 10:44, 12 June 2024
ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX = 40 The KPOINTS...
7 KB (1,046 words) - 14:17, 14 November 2019
from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit LFINITE_TEMPERATURE...
13 KB (1,897 words) - 09:10, 28 March 2025
from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit Restart...
13 KB (1,631 words) - 15:08, 8 April 2022
