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  • clicking on File→Load system: Multiply cell in each direction (enter 3 for each direction) by clicking on Edit→Multiply Cell: Save new system by clicking on
    695 B (81 words) - 16:27, 12 June 2019
  • PBE) groundstate calculation. INCAR (see INCAR.DFT)SYSTEM = SrVO3 # system name NBANDS = 36 # small
    12 KB (1,575 words) - 23:22, 22 June 2019
  • {\displaystyle \AA } . Fcc cell. 2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0
    3 KB (605 words) - 13:20, 7 June 2019
  • this case PBE) groundstate calculation. INCAR (see INCAR.DFT)SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0
    9 KB (1,423 words) - 23:22, 22 June 2019
  • fcc: 3.53 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1  ; SIGMA
    1 KB (232 words) - 13:21, 7 June 2019
  • 5 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
    911 B (177 words) - 13:20, 7 June 2019
  • 0.5960812 -0.7677068 0.0000000 0.5960812 0.7677068 0.0000000 SYSTEM = H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG =
    2 KB (273 words) - 13:18, 7 June 2019
  • 8.0000000000000000 2 Cartesian 3.00 0.00 0.00 5.00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE
    5 KB (739 words) - 11:12, 10 August 2017
  • number of atoms cart  ! positions in cartesian coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0  ! Gaussian smearing ISPIN = 2  ! spin polarized
    4 KB (630 words) - 13:18, 7 June 2019
  • fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA
    2 KB (325 words) - 13:20, 7 June 2019
  • fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron
    2 KB (372 words) - 13:20, 7 June 2019
  • symmetry in standard diamond structure: change z position from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0
    2 KB (299 words) - 13:20, 7 June 2019
  • (significant) interactions between atoms in neighbouring cells is present. SYSTEM = O atom in a box ISMEAR = 0  ! Gaussian smearing Gamma-point only 0
    9 KB (1,277 words) - 13:17, 7 June 2019
  • functionals Exercise : Check the values presented here. INCARNiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5
    1 KB (172 words) - 11:10, 15 March 2017
  • +0.0000000000 +0.0000000000 +1.4093387034 +0.0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2
    1 KB (265 words) - 13:36, 7 June 2019
  • ferromagnetic (FM) configurations. Compare the both DOS. INCARNiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5
    1 KB (151 words) - 11:06, 15 March 2017
  • cartesian coordinates 0 0 0  ! first atom 0 0 1.12  ! second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5  ! 5 ionic
    3 KB (452 words) - 13:18, 7 June 2019
  • compare with ## standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ##
    1 KB (168 words) - 13:23, 7 June 2019
  • +13.2280975708 +0.0000000000 +1.4093387034 +13.2280975708 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2
    2 KB (326 words) - 13:36, 7 June 2019
  •  ! second atom Alternatively, try to fix one of the atoms completely. SYSTEM = CO molecule in a box ISMEAR = 0  ! Gaussian smearing IBRION = 5  ! calculate
    2 KB (385 words) - 20:11, 23 June 2019

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