second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0 The PROCAR file gives...
2 KB (465 words) - 13:19, 14 November 2019
dos): System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = -5 LORBIT = 11 Use p4vasp or run the script dos.sh to calculate the DOS. The example...
3 KB (610 words) - 08:31, 14 November 2019
surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 # lm and site decomposed DOS inside PAW spheres Using the tetrahedron...
3 KB (597 words) - 13:55, 14 November 2019
HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN...
1 KB (163 words) - 20:09, 14 March 2022
SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density from overlapping atoms...
1 KB (227 words) - 13:22, 14 November 2019
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 line reciprocal 0.50000 0...
2 KB (321 words) - 08:15, 21 February 2020
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 a static (NSW=0, IBRION=-1)...
2 KB (368 words) - 13:24, 14 November 2019
GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN...
1 KB (142 words) - 14:09, 14 November 2019
GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN...
2 KB (248 words) - 08:48, 11 April 2023
Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT =...
2 KB (264 words) - 08:49, 11 April 2023
LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 #DOS: #ISTART = 0 #ICHARG = 2 #LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 This example is carried out in...
1 KB (260 words) - 14:18, 14 November 2019
= .FALSE. NBMOD = -3 EINT = -0.1 0.1 # DOS: # ISTART = 0 # ICHARG = 2 # LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Only one k point in z direction...
2 KB (321 words) - 14:19, 14 November 2019
GGA+U SOC SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE...
2 KB (343 words) - 08:48, 11 April 2023
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 not update it (+10) -...
3 KB (450 words) - 13:55, 14 November 2019
GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism...
2 KB (297 words) - 08:48, 11 April 2023
ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL = 3 LDIPOL = .TRUE. LVHAR = .TRUE. # LVTOT = ...
3 KB (566 words) - 14:16, 14 November 2019
standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06 hybrid functional #LHFCALC...
1 KB (163 words) - 20:08, 14 March 2022
= "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE...
3 KB (444 words) - 08:48, 11 April 2023
ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 Initial magnetic moments of 2μB (Ni) and 0μB (O). AMIX=0.2 and AMIX_MAG=0...
2 KB (350 words) - 14:08, 14 November 2019
smallest/largest energy included in calculation NEDOS = 1000 # sampling points for DOS LORBIT = 11 # calculate l-m decomposed DOS LWAVE = .FALSE. # do not overwrite WAVECAR...
14 KB (1,739 words) - 11:41, 8 April 2022
