unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density form overlapping atoms. Energy cutoff of 240...
3 KB (542 words) - 13:24, 14 November 2019
Direct -0.125 -0.125 -0.125 0.125 0.125 0.125 System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0...
3 KB (499 words) - 08:32, 14 November 2019
11 general: 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...
3 KB (450 words) - 13:55, 14 November 2019
DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 4 4 4 0 0 0 The calculated...
6 KB (1,027 words) - 13:47, 14 November 2019
INCAR.dft) ISMEAR = 0 SIGMA = 0.01 NBANDS = 8 KPOINTS (see KPOINST.6) 6x6x6 0 G 6 6 6 0 0 0 INCAR (see INCAR.hse) ISMEAR = 0 SIGMA = 0.01 LHFCALC = .TRUE...
7 KB (938 words) - 14:18, 14 November 2019
typically higher cutoffs than usual are needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller...
4 KB (456 words) - 13:16, 14 November 2019
tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR for the frequency dependent calculation: ## Frequency...
2 KB (308 words) - 13:20, 14 November 2019
standard DFT groundstate calculation (in this case PBE). INCAR ISMEAR = 0 SIGMA = 0.05 GGA = PE KPOINTS 4x4x4 0 G 4 4 4 0 0 0 POSCAR system Si 5.430 0.5...
7 KB (1,000 words) - 08:45, 14 November 2019
PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma...
4 KB (630 words) - 13:25, 14 November 2019
PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst Pack 0 gamma...
4 KB (662 words) - 13:25, 14 November 2019
typically higher cutoffs than usual are needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller...
4 KB (535 words) - 13:15, 14 November 2019
general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE. Run...
3 KB (524 words) - 13:55, 14 November 2019
= 2 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...
3 KB (541 words) - 09:55, 14 November 2019
DOS helps to analyze the bonding: CO 5 σ , 1 π , 2 π ∗ {\displaystyle 5\sigma ,1\pi ,2\pi ^{*}} bonds. From comparison with substrate LDOS: Hybridization...
3 KB (566 words) - 14:16, 14 November 2019
example. SYSTEM = CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic...
5 KB (822 words) - 14:20, 14 November 2019
ALDAC = 0.0 ; AGGAC = 0 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points 0 Gamma 6 6 6 0 0 0 script to extract eigenvalues...
2 KB (346 words) - 09:24, 6 April 2022
11 0 0 0 INCAR file for the static calculation: PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS INCAR electronic contributions to the frequency...
8 KB (1,185 words) - 13:13, 11 November 2021
tests EDIFF = 1E-5 # do not use default (too large drift) ISMEAR = -1 ; SIGMA = 0.130 # Fermi smearing: 1500 K 0.086 10-3 ALGO = Very Fast # recommended...
17 KB (2,358 words) - 15:00, 15 April 2022
HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points 0 Gamma 4 4 4 0 0 0 script to extract G-eigenvalues...
2 KB (276 words) - 20:11, 14 March 2022
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
