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  • 2 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 (610 words) - 08:31, 14 November 2019
  • cartesian 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 0 0 Perform...
    2 KB (368 words) - 13:24, 14 November 2019
  • INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation...
    14 KB (1,739 words) - 11:41, 8 April 2022
  • 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 (1,120 words) - 13:21, 14 November 2019
  • surface example. general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL = 3 LDIPOL = .TRUE...
    3 KB (566 words) - 14:16, 14 November 2019
  • = 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 = 0.2 BMIX =...
    1 KB (163 words) - 20:09, 14 March 2022
  • 0.5 1 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 (227 words) - 13:22, 14 November 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 10...
    2 KB (321 words) - 08:15, 21 February 2020
  • 0.5 0.26 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...
    878 bytes (177 words) - 08:34, 14 November 2019
  • Normal  ! standard precision ENMAX = 400  ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1  ! use DIIS algorithm to converge NFREE = 2...
    2 KB (311 words) - 13:46, 14 November 2019
  • PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry NFREE...
    2 KB (268 words) - 13:46, 14 November 2019
  • from 0.125 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 10 relaxation...
    2 KB (300 words) - 08:33, 14 November 2019
  • 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 0 0 0...
    6 KB (791 words) - 13:20, 14 November 2019
  • standard DFT groundstate calculation (in this case PBE). INCAR (see INCAR.DFT) ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0...
    7 KB (1,091 words) - 08:43, 14 November 2019
  • = 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 # MAGMOM = 2...
    1 KB (142 words) - 14:09, 14 November 2019
  • = 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 = 0.2 BMIX =...
    2 KB (248 words) - 08:48, 11 April 2023
  • = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M = 1 # direction # I_CONSTRAINED_M...
    2 KB (264 words) - 08:49, 11 April 2023
  • 4093387034 +0.0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO = Fast partial charge densities: LPARD = .TRUE....
    1 KB (260 words) - 14:18, 14 November 2019
  • Alternatively, try to fix one of the atoms completely. SYSTEM = CO molecule in a box ISMEAR = 0  ! Gaussian smearing IBRION = 5  ! calculate second derivatives, Hessian...
    2 KB (386 words) - 11:00, 13 November 2019
  • functional perturbation theory (LEPSILON=.TRUE.). INCAR (see INCAR.LEPSILON) ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 ## to get the Born effective charges ## and...
    14 KB (2,054 words) - 13:21, 14 November 2019
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