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  • magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic configurations. Exercise :
    2 KB (297 words) - 13:22, 14 November 2019
  • precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0 ! strongly recommended for MD IBRION = 0 ! molecular dynamics NSW = 100
    2 KB (446 words) - 13:46, 14 November 2019
  • Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism
    2 KB (250 words) - 15:01, 14 November 2019
  • minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False. DOS ISMEAR
    2 KB (322 words) - 13:47, 14 November 2019
  • 0000000000000000 2 Cartesian 3.00 0.00 0.00 5.00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT = 11
    5 KB (739 words) - 09:01, 14 November 2019
  • minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS
    3 KB (423 words) - 07:13, 18 August 2020
  • (fall back ALGO = Fast) MAXMIX = 40 # reuse mixer from one MD step to next ISYM = 0 # no symmetry NELMIN = 4 # minimum 4 steps per time step, avoid breaking
    13 KB (2,357 words) - 09:44, 14 November 2019
  • INCAR SYSTEM = 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
    4 KB (456 words) - 13:16, 14 November 2019
  • INCAR SYSTEM = 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
    4 KB (535 words) - 13:15, 14 November 2019
  • ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE = 2 To select a molecular dynamics
    14 KB (2,225 words) - 09:43, 14 November 2019
  • consecutive BSE calculation should be the same! LOPTICS = .TRUE.; LPEAD = .FALSE. ISYM = -1 OMEGAMAX = 40 Finally the averaging over multiple grids should should
    6 KB (1,027 words) - 13:47, 14 November 2019
  • 0 Gamma 1 1 1 0 0 0 #Basic parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization
    26 KB (4,688 words) - 09:07, 14 November 2019