ENCUTGW = 150 ; NELM = 1 ; NOMEGA = 50 ; OMEGATL = 280 KPAR = 2 #NBANDSO=4 ; NBANDSV=8 ; LADDER=.TRUE. ; LUSEW=.TRUE. NBANDS = 128 NBANDSGW = 12 LWAVE = .TRUE...
6 KB (791 words) - 13:20, 14 November 2019
e-h product basisset by choosing smarter NBANDSO/NBANDSV and/or OMEGAMAX values. Try NBANDSO=NBANDSV=2and check how much this effects the BSE results....
7 KB (1,046 words) - 14:17, 14 November 2019
= 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 NBANDS = 16 NBANDSO = 4 NBANDSV = 8 OMEGAMAX = 20 PRECFOCK = Normal LMODELHF = .TRUE. HFSCREEN = 1.26 AEXX...
6 KB (1,027 words) - 13:47, 14 November 2019
