# Gaussian smearing KPAR = 2 # parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices,...
14 KB (1,763 words) - 10:44, 12 June 2024
72 #AGGAC = 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4 ## Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ## Selects the HSE06...
2 KB (346 words) - 09:24, 6 April 2022
8 BMIX_MAG = 0.00001 Hybrid functional #LHFCALC = .TRUE. #HFSCREEN = 0.2 #ALGO = D #TIME = 0.4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0...
1 KB (163 words) - 20:09, 14 March 2022
have done a # calculation with ALGO=Exact, LOPTICS=.TRUE. # and a reasonable number of virtual states (see above) ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA...
7 KB (1,091 words) - 11:10, 11 June 2024
have done a ## calculation with ALGO=Exact and LOPTICS=.TRUE. ## and a reasonable number of virtual states (see above) ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA...
7 KB (1,000 words) - 12:41, 3 June 2024
step uses the INCAR.DIAG file: System = Si PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 128 LOPTICS...
6 KB (791 words) - 13:20, 14 November 2019
VASP chose for the ALGO=CHI calculation (see INCAR.LOPTICS2): CSHIFT=0.466 Redo the ALGO=CHI calculation with LSPECTRAL=.FALSE. in the ALGO=CHI calculation...
14 KB (2,052 words) - 13:21, 14 November 2019
need the (WAVECAR) of Step 1. The INCAR file INCAR.EXX is used in this step: ALGO = EIGENVAL ; NELM = 1 LWAVE = .FALSE. LHFCALC = .TRUE. AEXX = 1.0 ; ALDAC...
7 KB (1,120 words) - 13:21, 14 November 2019
TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ; LSUBROT...
1 KB (163 words) - 20:08, 14 March 2022
# Gaussian smearing KPAR = 2 # parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices,...
10 KB (1,434 words) - 08:50, 13 June 2024
general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE. LSEPK = .FALSE. LSEPB = ...
1 KB (260 words) - 14:18, 14 November 2019
SIGMA = 0.130 # Fermi smearing: 1500 K 0.086 10-3 ALGO = Very Fast # recommended for MD (fall back ALGO = Fast) MAXMIX = 40 # reuse mixer from one MD step...
17 KB (2,359 words) - 15:00, 15 April 2022
general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE. LSEPK = .FALSE. LSEPB = ...
2 KB (321 words) - 14:19, 14 November 2019
1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Monkhorst Pack 0 gamma 16 16 8 0 0 0 To run this example...
3 KB (565 words) - 13:25, 14 November 2019
ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Same INCAR...
3 KB (457 words) - 13:56, 14 November 2019
SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 ICHARG=11: Read in charge...
3 KB (450 words) - 13:55, 14 November 2019
## Frequency dependent dielectric tensor without ## local field effects #ALGO = Exact #NBANDS = 64 #LOPTICS = .TRUE. ; CSHIFT = 0.1 #NEDOS = 2000 ## and...
2 KB (308 words) - 13:20, 14 November 2019
1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma 16 16 8 0 0 0 Graphene:...
4 KB (662 words) - 13:25, 14 November 2019
1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma 16 16 8 0 0 0 Graphene:...
4 KB (630 words) - 13:25, 14 November 2019
00000000E+00 general: SYSTEM = clean (100) Ni surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 # lm and site decomposed...
3 KB (597 words) - 13:55, 14 November 2019
