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  • 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 AMIX = 0.2 BMIX = 0.00001
    1 KB (142 words) - 14:09, 14 November 2019
  • 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density from overlapping atoms in starting job. Default
    1 KB (227 words) - 13:22, 14 November 2019
  • # 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 # LSORBIT = .True
    3 KB (423 words) - 13:20, 14 November 2019
  • noncollinear calculation replace ISPIN=2 and MAGMOM=1.0 in the INCAR file by the following: LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 The last three lines of
    4 KB (636 words) - 09:29, 16 January 2020
  • 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 AMIX = 0.2 BMIX = 0.00001
    2 KB (297 words) - 13:22, 14 November 2019
  • LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 Initialization of moment along z-direction (out of plane) (MAGMOM = 0.0 0.0 1
    2 KB (349 words) - 14:18, 14 November 2019
  • crystal, we consider the second approach described in the SAXIS page. For the MAGMOM-tag, the total local magnetic moment is written according to the z direction
    2 KB (322 words) - 13:47, 14 November 2019
  • 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 = 0.8 BMIX_MAG
    1 KB (163 words) - 14:12, 14 November 2019
  • TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 For the second calculation, switch to in-plane magnetiztion by setting MAGMOM= 3.0 0
    1 KB (214 words) - 14:18, 14 November 2019
  • 00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT = 11 ! mix slowly when increasing LAMBDA
    5 KB (739 words) - 09:01, 14 November 2019
  • 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 = 0.8 BMIX_MAG
    2 KB (248 words) - 14:10, 14 November 2019
  • preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN =
    1 KB (163 words) - 13:24, 14 November 2019
  • 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 not update
    3 KB (450 words) - 13:55, 14 November 2019
  • 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 Using
    3 KB (597 words) - 13:55, 14 November 2019
  • 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 BMIX =
    2 KB (350 words) - 14:08, 14 November 2019
  • 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 in
    5 KB (794 words) - 13:55, 14 November 2019
  • 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 = 0.2 BMIX =
    6 KB (1,250 words) - 08:58, 14 November 2019
  • Ni ISTART = 0 ; ICHARG = 2 ENCUT = 270 ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 k-points 0 Monkhorst Pack 11 11 11 0 0 0 The bash-script plotdos invokes
    1 KB (194 words) - 13:23, 14 November 2019
  • 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 \ -1.0 1.0 -1.0 1.0 -1.0 \ 1.0 -1.0 1.0 -1.0 1.0
    13 KB (2,352 words) - 13:18, 14 November 2019