vibration). Why does one find 3 modes that have small frequencies? Try EDIFF=1E-5 instead of EDIFF=1E-4. Overview > O atom > O atom spinpolarized > O atom spinpolarized...
1 KB (238 words) - 13:16, 14 November 2019
NFREE = 2 # central differences (default) POTIM = 0.015 # default as well EDIFF = 1E-8 NSW = 1 # ionic steps > 0 Gamma-point only 0 Monkhorst Pack 1 1 1...
2 KB (268 words) - 13:46, 14 November 2019
diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 IBRION=2 conjugate-gradient algorithm. ISIF=3 change...
3 KB (499 words) - 08:32, 14 November 2019
- frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves time dynamic:...
5 KB (822 words) - 14:20, 14 November 2019
INCAR NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5...
1 KB (163 words) - 20:09, 14 March 2022
= beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 k-points 0 Monkhorst Pack 11 11 11 0 0 0 This example...
878 bytes (177 words) - 08:34, 14 November 2019
calculation (in this case PBE). INCAR (see INCAR.DFT) ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0 0 0 or to save some time...
7 KB (1,091 words) - 08:43, 14 November 2019
DOS. INCAR NiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5...
1 KB (142 words) - 14:09, 14 November 2019
INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5...
2 KB (248 words) - 08:48, 11 April 2023
INCAR NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True....
2 KB (264 words) - 08:49, 11 April 2023
theory (LEPSILON=.TRUE.). INCAR (see INCAR.LEPSILON) ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 ## to get the Born effective charges ## and the macroscopic dielectric...
14 KB (2,054 words) - 13:21, 14 November 2019
INCAR NiO GGA+U SOC SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT...
2 KB (343 words) - 08:48, 11 April 2023
EDIFFG = 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...
3 KB (565 words) - 13:25, 14 November 2019
3447) INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR...
2 KB (297 words) - 08:48, 11 April 2023
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 file as for Ni...
3 KB (458 words) - 13:56, 14 November 2019
untarred from Pt_NEB.tgz: INCAR System: fcc Pt (001), 3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence PREC = Normal IBRION = 1 # DIIS algorithm...
14 KB (2,126 words) - 10:00, 14 November 2019
calculation: ## Static dielectric properties by means of DFPT #NBANDS = 4 #EDIFF = 1E-6 #LEPSILON = .TRUE. ## try to add this to the DFPT calculation #LPEAD...
2 KB (308 words) - 13:20, 14 November 2019
EDIFFG = 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...
4 KB (630 words) - 13:25, 14 November 2019
EDIFFG = 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...
4 KB (662 words) - 13:25, 14 November 2019
(111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE. Run a single point calculation...
3 KB (524 words) - 13:55, 14 November 2019
