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
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 spectra can be improved...
6 KB (1,027 words) - 13:47, 14 November 2019
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
The following INCAR file is used (INCAR.DFT): ISMEAR = 0 ; SIGMA = 0.05 EDIFF = 1E-8 The following KPOINTS file is used (KPOINTS.12): 12x12x12 0 G 12 12...
7 KB (1,120 words) - 13:21, 14 November 2019
NiO MAE SYSTEM = "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG...
3 KB (444 words) - 08:48, 11 April 2023
dependent dielectric function: PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS EDIFF = 1.E-8 #The ionic dielectric function can be calculated in two...
8 KB (1,185 words) - 13:13, 11 November 2021
2). SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0...
2 KB (350 words) - 14:08, 14 November 2019
= 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 = 0.8 IBRION =...
5 KB (796 words) - 13:55, 14 November 2019
System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 6 6 6 0 0 0 The workflow of GW0+BSE calculations...
6 KB (791 words) - 13:20, 14 November 2019
name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization...
14 KB (1,739 words) - 11:41, 8 April 2022
needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller EDIFFs. LCHIMAG = .TRUE. # to switch on...
4 KB (456 words) - 13:16, 14 November 2019
needed ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller EDIFFs. LCHIMAG = .TRUE. # to switch on...
4 KB (535 words) - 13:15, 14 November 2019
LREAL = A # real space projection PREC = Normal # chose Low only after tests EDIFF = 1E-5 # do not use default (too large drift) ISMEAR = -1 ; SIGMA = 0.130...
17 KB (2,358 words) - 15:00, 15 April 2022
System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE...
7 KB (1,046 words) - 14:17, 14 November 2019
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
7 KB (990 words) - 15:06, 15 April 2022
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.6 and README.txt) Automatically...
7 KB (938 words) - 14:18, 14 November 2019
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
8 KB (1,173 words) - 09:45, 14 November 2019
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
9 KB (1,330 words) - 09:45, 14 November 2019
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
10 KB (1,499 words) - 15:33, 15 April 2022
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
10 KB (1,455 words) - 08:46, 19 July 2022
5 SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0...
6 KB (1,250 words) - 08:49, 11 April 2023
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast...
10 KB (1,608 words) - 09:44, 14 November 2019
name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization...
10 KB (1,491 words) - 14:38, 20 February 2024
state of our NiO system with the following INCAR: SYSTEM = NiO AFM PREC = A EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.2 ISPIN = 2 MAGMOM = 1.0 -1.0 1.0 -1.0 \ 1.0...
13 KB (2,389 words) - 07:08, 19 September 2023
#Basic parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization of ab initio calculations...
25 KB (3,603 words) - 15:13, 15 April 2022
name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization...
13 KB (1,631 words) - 15:08, 8 April 2022
