ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density from overlapping atoms in starting...
1 KB (227 words) - 13:22, 14 November 2019
coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation Gamma-point only 0 Monkhorst Pack 1 1 1...
4 KB (626 words) - 14:16, 14 November 2019
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 = 0.00001 AMIX_MAG = 0...
1 KB (163 words) - 20:09, 14 March 2022
LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM order # MAGMOM = 2.0 2.0 2*0 # FM order Mixer...
1 KB (142 words) - 14:09, 14 November 2019
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 = 0.00001 AMIX_MAG = 0...
2 KB (248 words) - 08:48, 11 April 2023
NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M = 1 # direction # I_CONSTRAINED_M = 2 # size and direction...
2 KB (264 words) - 08:49, 11 April 2023
0 SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation Gamma-point only 0 Monkhorst Pack 1 1 1...
2 KB (350 words) - 14:16, 14 November 2019
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 Moment LORBMOM = T Mixer...
2 KB (343 words) - 08:48, 11 April 2023
0 0.5 0.5 0.5 0.0 0.5 1 Cartesian 0 0 0 SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 Spin-polarized calculation...
4 KB (636 words) - 09:29, 16 January 2020
nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 ICHARG=11: Read in charge density (1) and do...
3 KB (450 words) - 13:55, 14 November 2019
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*2.0 2*0 # FM conf. Mixer...
2 KB (297 words) - 08:48, 11 April 2023
! second atom SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use...
4 KB (669 words) - 14:16, 14 November 2019
SYSTEM = clean (100) Ni surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 # lm and site decomposed DOS inside PAW spheres...
3 KB (597 words) - 13:55, 14 November 2019
Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06 hybrid functional #LHFCALC = .TRUE. ;...
1 KB (163 words) - 20:08, 14 March 2022
= .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 6*0 # Including Spin-orbit...
3 KB (444 words) - 08:48, 11 April 2023
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 = 1 Initial charge-density...
5 KB (796 words) - 13:55, 14 November 2019
AFM coupling: 4 atoms in the basis (instead of 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 KB (350 words) - 14:08, 14 November 2019
= Si O2 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM =...
4 KB (456 words) - 13:16, 14 November 2019
= Al F3 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM =...
4 KB (535 words) - 13:15, 14 November 2019
0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5 SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0...
6 KB (1,250 words) - 08:49, 11 April 2023
