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  • 0 0 0 System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron LORBIT = 11 k-points 0 Monkhorst Pack 21 21 21 0
    2 KB (372 words) - 16:09, 8 August 2019
  • atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst Pack 11 11 11 0 0 0 The calculation
    3 KB (605 words) - 13:20, 7 June 2019
  • 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 (151 words) - 11:06, 15 March 2017
  • cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1  ; SIGMA = 0.2 LORBIT = 11 ISPIN = 2 MAGMOM = 1 Initial charge-density
    1 KB (232 words) - 13:21, 7 June 2019
  • LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer
    1 KB (172 words) - 11:10, 15 March 2017
  • for the basic DFT calculation:System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 6 6 6
    6 KB (791 words) - 13:19, 7 June 2019
  • PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry
    2 KB (273 words) - 13:18, 7 June 2019
  • 2 Direct -0.125 -0.375 0.25 0.125 0.375 -0.25 System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04
    911 B (177 words) - 13:20, 7 June 2019
  • example. general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL
    3 KB (571 words) - 12:01, 29 June 2019
  • system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8
    14 KB (1,737 words) - 16:13, 24 June 2019
  • cartesian 0 0 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; LORBIT = 11 k-points for bandstructure L-G-X-U K-G
    2 KB (325 words) - 13:20, 7 June 2019
  • different lattice constants: The following INCAR file is used (INCAR.DFT):ISMEAR = 0 ; SIGMA = 0.05 EDIFF = 1E-8 The following KPOINTS file is used (KPOINTS
    7 KB (1,124 words) - 17:20, 24 June 2019
  • = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0
    2 KB (257 words) - 11:08, 15 March 2017
  • 125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001
    2 KB (299 words) - 13:20, 7 June 2019
  • 0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD
    1 KB (265 words) - 13:36, 7 June 2019
  • first atom 0 0 1.12  ! second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5  ! 5 ionic steps IBRION = 2 ! use the
    3 KB (452 words) - 13:18, 7 June 2019
  • standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06
    1 KB (168 words) - 13:23, 7 June 2019
  • = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M = 1 # direction
    2 KB (259 words) - 15:15, 14 March 2017
  • = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 # AFM
    2 KB (306 words) - 10:34, 15 March 2017
  • 2280975708 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD =
    2 KB (326 words) - 13:36, 7 June 2019

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