2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst Pack 11 11 11 0 0 0 The calculation...
3 KB (610 words) - 08:31, 14 November 2019
cartesian 0 0 0 System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron LORBIT = 11 k-points 0 Monkhorst Pack 21 21 21 0 0 0 Perform...
2 KB (368 words) - 13:24, 14 November 2019
INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation...
14 KB (1,739 words) - 11:41, 8 April 2022
surface example. general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL = 3 LDIPOL = .TRUE...
3 KB (566 words) - 14:16, 14 November 2019
different lattice constants: The following INCAR file is used (INCAR.DFT): ISMEAR = 0 ; SIGMA = 0.05 EDIFF = 1E-8 The following KPOINTS file is used (KPOINTS...
7 KB (1,120 words) - 13:21, 14 November 2019
= 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX =...
1 KB (163 words) - 20:09, 14 March 2022
0.5 1 cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density...
1 KB (227 words) - 13:22, 14 November 2019
cartesian 0 0 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; LORBIT = 11 k-points for bandstructure L-G-X-U K-G 10...
2 KB (321 words) - 08:15, 21 February 2020
0.5 0.26 2 Direct -0.125 -0.375 0.25 0.125 0.375 -0.25 System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04...
878 bytes (177 words) - 08:34, 14 November 2019
Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFREE = 2...
2 KB (311 words) - 13:46, 14 November 2019
PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry NFREE...
2 KB (268 words) - 13:46, 14 November 2019
from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001 10 relaxation...
2 KB (300 words) - 08:33, 14 November 2019
for the basic DFT calculation: 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...
6 KB (791 words) - 13:20, 14 November 2019
standard DFT groundstate 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...
7 KB (1,091 words) - 08:43, 14 November 2019
= 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM order # MAGMOM = 2...
1 KB (142 words) - 14:09, 14 November 2019
= 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX =...
2 KB (248 words) - 08:48, 11 April 2023
= .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M = 1 # direction # I_CONSTRAINED_M...
2 KB (264 words) - 08:49, 11 April 2023
4093387034 +0.0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE....
1 KB (260 words) - 14:18, 14 November 2019
Alternatively, try to fix one of the atoms completely. SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! calculate second derivatives, Hessian...
2 KB (386 words) - 11:00, 13 November 2019
functional perturbation theory (LEPSILON=.TRUE.). INCAR (see INCAR.LEPSILON) ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 ## to get the Born effective charges ## and...
14 KB (2,054 words) - 13:21, 14 November 2019
5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25 0.25 0.25 INCAR System = fcc Si ISMEAR = 0; SIGMA = 0.1; KPOINTS 4x4x4 0 G 4 4 4 0 0 0 Use preconverged CHGCAR...
16 KB (2,157 words) - 14:17, 14 November 2019
4093387034 +13.2280975708 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE....
2 KB (321 words) - 14:19, 14 November 2019
cart ! positions in cartesian coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation...
2 KB (350 words) - 14:16, 14 November 2019
0 0 ! first atom 0 0 1.12 ! second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate...
3 KB (447 words) - 13:18, 14 November 2019
Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0 ! strongly recommended for MD IBRION = 0 !...
2 KB (446 words) - 13:46, 14 November 2019
INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation...
10 KB (1,491 words) - 14:38, 20 February 2024
ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 0 0 2 0 0 -2 6*0 SAXIS = 2 2 2 Orbital...
2 KB (343 words) - 08:48, 11 April 2023
first atom 0 0 1.143 F F T ! second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 Gamma-point only 0 Monkhorst Pack 1...
2 KB (465 words) - 13:19, 14 November 2019
ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Monkhorst Pack 0 gamma...
3 KB (565 words) - 13:25, 14 November 2019
atom per unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density form overlapping atoms. Energy cutoff...
3 KB (542 words) - 13:24, 14 November 2019
0.0 2 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...
3 KB (499 words) - 08:32, 14 November 2019
00000000E+00 ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11...
3 KB (450 words) - 13:55, 14 November 2019
general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0...
3 KB (458 words) - 13:56, 14 November 2019
EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM conf. # MAGMOM = 2*2...
2 KB (297 words) - 08:48, 11 April 2023
INCAR (see 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...
7 KB (938 words) - 14:18, 14 November 2019
requires very tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR for the frequency dependent calculation:...
2 KB (308 words) - 13:20, 14 November 2019
cart ! positions in cartesian coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation Gamma-point...
4 KB (626 words) - 14:16, 14 November 2019
coordinates 0 0 0 ! first atom 0 0 1.22 ! second atom SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ...
4 KB (669 words) - 14:16, 14 November 2019
starts with a 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...
7 KB (1,000 words) - 08:45, 14 November 2019
ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst...
4 KB (630 words) - 13:25, 14 November 2019
ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite: Monkhorst...
4 KB (662 words) - 13:25, 14 November 2019
00000000E+00 0.00000000E+00 general: SYSTEM = clean (100) Ni surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 # lm and site...
3 KB (597 words) - 13:55, 14 November 2019
= 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT...
3 KB (524 words) - 13:55, 14 November 2019
for the basic 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...
6 KB (1,027 words) - 13:47, 14 November 2019
ISTART = 0 ICHARG = 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...
3 KB (541 words) - 09:55, 14 November 2019
with ## standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06 hybrid functional...
1 KB (163 words) - 20:08, 14 March 2022
LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 # MAGMOM = 0 0 2 0 0 -2...
3 KB (444 words) - 08:48, 11 April 2023
ISTART = 0; ICHARG = 2 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:...
5 KB (796 words) - 13:55, 14 November 2019
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 = 0.00001 LORBIT...
2 KB (350 words) - 14:08, 14 November 2019
surface example. SYSTEM = CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer...
5 KB (822 words) - 14:20, 14 November 2019
