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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 (306 words) - 10:34, 15 March 2017
  • 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
    5 KB (739 words) - 11:12, 10 August 2017
  • ENMAX = 400  ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0  ! strongly recommended for MD IBRION = 0  ! molecular dynamics
    3 KB (483 words) - 13:18, 7 June 2019
  • 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT
    2 KB (259 words) - 15:15, 14 March 2017
  • EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG
    3 KB (331 words) - 10:21, 20 September 2018
  • 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE.
    3 KB (432 words) - 15:16, 14 March 2017
  • Fast) MAXMIX = 40 # reuse mixer from one MD step to next ISYM = 0 # no symmetry
    8 KB (982 words) - 15:27, 11 June 2019
  • ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF
    4 KB (466 words) - 14:58, 14 March 2017
  • ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF
    4 KB (545 words) - 14:58, 14 March 2017
  • 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 (1,018 words) - 13:19, 7 June 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
    10 KB (1,610 words) - 14:55, 21 June 2019