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
