= Si PREC = Normal ; ENCUT = 250.0 ALGO = GW0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 ; NELM = 1 ; NOMEGA = 50 ; OMEGATL = 280 KPAR = 2 #NBANDSO=4 ; NBANDSV=8 ;...
6 KB (791 words) - 13:20, 14 November 2019
follows: PREC = Normal ; ENCUT = 250.0 ALGO = TDHF ANTIRES = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 NBANDS = 16 NBANDSO = 4 NBANDSV = 8 OMEGAMAX = 20 PRECFOCK...
6 KB (1,027 words) - 13:47, 14 November 2019
96 # need for a lot of bands in GW PRECFOCK = Fast # fast mode for FFTs ENCUTGW = 100 # small energy cutoff for response function suffices for this tutorial...
14 KB (1,763 words) - 10:44, 12 June 2024
interaction matrix is calculated for a high VCUTOFF and low energy cutoff ENCUTGW and written in that order to the OUTCAR file. Look for the lines similar...
10 KB (1,434 words) - 08:50, 13 June 2024
Normal ; ENCUT = 250.0 #ALGO = BSE ANTIRES = 0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 # default 1.E-4 NBANDS = 16 # only bands that are used...
7 KB (1,046 words) - 14:17, 14 November 2019
96 # need for a lot of bands in GW PRECFOCK = Fast # fast mode for FFTs ENCUTGW = 100 # small energy cutoff for response function suffices for this tutorial...
13 KB (1,631 words) - 15:08, 8 April 2022
