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  • minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM order
    1 KB (142 words) - 14:09, 14 November 2019
  • minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX
    1 KB (163 words) - 14:12, 14 November 2019
  • minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX
    2 KB (248 words) - 14:10, 14 November 2019
  • minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN
    2 KB (250 words) - 15:01, 14 November 2019
  • ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM conf
    2 KB (297 words) - 13:22, 14 November 2019
  • ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False. DOS ISMEAR = -5 Magnetism
    2 KB (322 words) - 13:47, 14 November 2019
  • Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT
    3 KB (423 words) - 13:20, 14 November 2019
  • DIIS algorithm POTIM = 0.5 NSW = 20 EDIFFG = -0.01 # max forces: 0.1eV/AA NELMIN = 5 # at least 5 el. scf steps for each ionic step KPOINTS K-Points 0 Gamma
    14 KB (2,126 words) - 10:00, 14 November 2019
  • MAXMIX = 40 # reuse mixer from one MD step to next ISYM = 0 # no symmetry NELMIN = 4 # minimum 4 steps per time step, avoid breaking after 2 steps # MD (do
    13 KB (2,357 words) - 09:44, 14 November 2019
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    6 KB (990 words) - 09:46, 14 November 2019
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    8 KB (1,166 words) - 09:45, 14 November 2019
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    9 KB (1,329 words) - 09:45, 14 November 2019
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    9 KB (1,498 words) - 09:45, 14 November 2019
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    6 KB (1,454 words) - 13:02, 21 January 2020
  • is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################
    10 KB (1,601 words) - 09:44, 14 November 2019