# Gaussian smearing KPAR = 2 # parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices,...
14 KB (1,739 words) - 11:41, 8 April 2022
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) - 08:43, 14 November 2019
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) - 08:45, 14 November 2019
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 (2,054 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 (1,491 words) - 14:38, 20 February 2024
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 (2,358 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 = ...
1 KB (260 words) - 14:18, 14 November 2019
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
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
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 (458 words) - 13:56, 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 (630 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 (662 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
clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE. Run a single...
3 KB (524 words) - 13:55, 14 November 2019
= 0.01 GGA = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. KPOINTS Automatically generated mesh 0...
16 KB (2,157 words) - 14:17, 14 November 2019
general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.2 IBRION = 1 K-Points 0 Monkhorst-Pack...
3 KB (541 words) - 09:55, 14 November 2019
example. general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL = 3 LDIPOL = .TRUE. LVHAR =...
3 KB (566 words) - 14:16, 14 November 2019
ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE =...
14 KB (2,278 words) - 09:43, 14 November 2019
general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM =...
5 KB (796 words) - 13:55, 14 November 2019
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
10 KB (1,608 words) - 09:44, 14 November 2019
CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves...
5 KB (822 words) - 14:20, 14 November 2019
hse) ISMEAR = 0 SIGMA = 0.01 LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. EDIFF = 1.E-6 NBANDS = 8 KPOINTS (see KPOINTS_HSE_bands...
7 KB (938 words) - 14:18, 14 November 2019
look like the following in the INCAR file: PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 32 # The number...
6 KB (1,027 words) - 13:47, 14 November 2019
the HSE06 hybrid functional #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points...
2 KB (276 words) - 20:11, 14 March 2022
calculation looks like the following: System = Si PREC = Normal ; ENCUT = 250.0 #ALGO = BSE ANTIRES = 0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 #...
7 KB (1,046 words) - 14:17, 14 November 2019
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
7 KB (990 words) - 15:06, 15 April 2022
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
8 KB (1,173 words) - 09:45, 14 November 2019
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
9 KB (1,330 words) - 09:45, 14 November 2019
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
10 KB (1,499 words) - 15:33, 15 April 2022
EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting...
10 KB (1,455 words) - 08:46, 19 July 2022
this example.) PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS ALGO = Exact LOPTICS = .TRUE. INCAR ionic contributions to the frequency dependent...
8 KB (1,185 words) - 13:13, 11 November 2021
convergence is done via the super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC = .TRUE. PHON_NSTRUCT...
26 KB (4,023 words) - 15:22, 15 April 2022
# Gaussian smearing KPAR = 2 # parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices,...
13 KB (1,631 words) - 15:08, 8 April 2022
3\times 3} super cell actually used in the calculation. System = DIAMOND ALGO = FAST ISMEAR = 0; SIGMA = 0.1; ICORELEVEL = 2 CLNT = 1 CLN = 1 CLL = 0 CLZ...
14 KB (2,134 words) - 15:30, 15 April 2022
before cp POSCAR.T2000_relaxed POSCAR and change the following INCAR tags ALGO = Normal ML_LMLFF = .TRUE. ML_ISTART = 0 NSW = 1000 If you run have resources...
25 KB (3,603 words) - 15:13, 15 April 2022
