ALGO = CRPA # Switch on CRPA NBANDS = 96 # CRPA needs many empty states PRECFOCK = Fast # fast mode for FFTs NTARGET_STATES = 1 2 3 # exclude wannier states...
13 KB (1,897 words) - 09:10, 28 March 2025
Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 NBANDS = 16 PRECFOCK = Normal #WAVEDER file must be made: LOPTICS = .TRUE. LPEAD = .TRUE. OMEGAMAX...
6 KB (1,027 words) - 13:47, 14 November 2019
LADDER=.TRUE. ; LUSEW=.TRUE. NBANDS = 128 NBANDSGW = 12 LWAVE = .TRUE. PRECFOCK = Normal We select the G0W0 method by specifying ALGO=GW0 and NELM=1. The...
6 KB (791 words) - 13:20, 14 November 2019
from previous step is present NBANDS = 96 # need for a lot of bands in GW PRECFOCK = Fast # fast mode for FFTs ENCUTGW = 100 # small energy cutoff for response...
14 KB (1,763 words) - 10:44, 12 June 2024
the same set in a forgoing DFT run NBANDSO = 4 NBANDSV = 8 OMEGAMAX = 20 PRECFOCK = Normal ALGO = TDHF LMODELHF = .TRUE. #Turn model on HFSCREEN = 1.26 #...
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 PRECFOCK = Fast # fast mode for FFTs ENCUTGW = 100 # small energy cutoff for response...
13 KB (1,631 words) - 15:08, 8 April 2022
