Search results

  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM...
    1 KB (163 words) - 20:09, 14 March 2022
  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM...
    1 KB (142 words) - 14:09, 14 November 2019
  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM...
    2 KB (248 words) - 08:48, 11 April 2023
  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS...
    2 KB (264 words) - 08:49, 11 April 2023
  • according to different directions. First of all, an accurate (PREC = Accurate, LREAL = .False.) collinear calculation (using the vasp_std version) in the ground...
    3 KB (444 words) - 08:48, 11 April 2023
  • TRUE. # be on the safe side NLSPLINE = .TRUE. # only needed if LREAL is NOT set. LREAL = A # helps for speed for large systems, not needed NBANDS = 30...
    4 KB (456 words) - 13:16, 14 November 2019
  • TRUE. # be on the safe side NLSPLINE = .TRUE. # only needed if LREAL is NOT set. LREAL = A # helps for speed for large systems, not needed NBANDS = 25...
    4 KB (535 words) - 13:15, 14 November 2019
  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False...
    2 KB (343 words) - 08:48, 11 April 2023
  • SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN...
    2 KB (297 words) - 08:48, 11 April 2023
  • version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM =...
    14 KB (2,278 words) - 09:43, 14 November 2019
  • 6686412136025504 0.7848666926903073 0.5681234351534038 SYSTEM = Si # electronic degrees LREAL = A # real space projection PREC = Normal # chose Low only after tests EDIFF...
    17 KB (2,358 words) - 15:00, 15 April 2022
  • necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 #############################...
    7 KB (990 words) - 15:06, 15 April 2022
  • 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 (1,173 words) - 09:45, 14 November 2019
  • 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 (1,330 words) - 09:45, 14 November 2019
  • 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 (1,499 words) - 15:33, 15 April 2022
  • 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 (1,455 words) - 08:46, 19 July 2022
  • 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 (1,608 words) - 09:44, 14 November 2019
  • CLN = 1 CLL = 0 CLZ = 1.0 CH_LSPEC = .TRUE. CH_SIGMA = 0.5 NBANDS = 300 LREAL = A To promote a core electron into the conduction bands and hence create...
    14 KB (2,134 words) - 15:30, 15 April 2022
  • example: K-Points 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...
    25 KB (3,603 words) - 15:13, 15 April 2022