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  • {\displaystyle \AA } . Fcc cell. 2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst
    3 KB (605 words) - 13:20, 7 June 2019
  • functional. It is strongly recommended to start from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals
    1 KB (172 words) - 11:10, 15 March 2017
  • 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 = 0.2 LORBIT
    1 KB (232 words) - 13:21, 7 June 2019
  • diamond structure: change z position from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION
    2 KB (299 words) - 13:20, 7 June 2019
  • = .FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 #DOS: #ISTART = 0 #ICHARG = 2 #LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0
    1 KB (265 words) - 13:36, 7 June 2019
  • ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN
    1 KB (151 words) - 11:06, 15 March 2017
  • = .FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 # DOS: # ISTART = 0 # ICHARG = 2 # LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0
    2 KB (326 words) - 13:36, 7 June 2019
  • Cartesian 3.00 0.00 0.00 5.00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0
    5 KB (739 words) - 11:12, 10 August 2017
  • {\displaystyle \AA } . 1 atom per unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density
    3 KB (545 words) - 20:18, 23 June 2019
  • Cartesian .00000 .00000 .00000 SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM =
    1 KB (219 words) - 11:12, 10 August 2017
  • Cartesian .00000 .00000 .00000 SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM =
    2 KB (354 words) - 11:12, 10 August 2017
  • 5 AFM coupling: 4 atoms in the basis (instead of 2). SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3
    2 KB (354 words) - 11:12, 10 August 2017
  • ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN
    2 KB (257 words) - 11:08, 15 March 2017
  • Å {\displaystyle \AA } . ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX
    3 KB (536 words) - 13:35, 7 June 2019
  • 00000000E+00 ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6
    3 KB (529 words) - 18:48, 23 June 2019
  • Å {\displaystyle \AA } of vacuum. general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR =
    3 KB (461 words) - 13:35, 7 June 2019
  • {\displaystyle 3\times 3.53=10.59\AA } vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT =
    5 KB (798 words) - 13:35, 7 June 2019
  • the files untarred from Pt_NEB.tgz: INCARSystem: fcc Pt (001), 3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence PREC = Normal IBRION
    14 KB (2,125 words) - 22:44, 22 June 2019
  • ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism
    2 KB (306 words) - 10:34, 15 March 2017
  • ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE
    3 KB (331 words) - 10:21, 20 September 2018

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