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  • {\displaystyle \mathrm {\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 (610 words) - 08:31, 14 November 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 (163 words) - 20:09, 14 March 2022
  • 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 = 0.2 LORBIT = 11 ISPIN =...
    1 KB (227 words) - 13:22, 14 November 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...
    2 KB (300 words) - 08:33, 14 November 2019
  • Electronic minimization ENCUT = 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...
    1 KB (142 words) - 14:09, 14 November 2019
  • Electronic minimization ENCUT = 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...
    2 KB (248 words) - 08:48, 11 April 2023
  • TRUE. LSEPK = .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 This...
    1 KB (260 words) - 14:18, 14 November 2019
  • TRUE. LSEPK = .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 Only...
    2 KB (321 words) - 14:19, 14 November 2019
  • Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False...
    2 KB (343 words) - 08:48, 11 April 2023
  • Å {\displaystyle \mathrm {\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 (542 words) - 13:24, 14 November 2019
  • Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0...
    2 KB (297 words) - 08:48, 11 April 2023
  • 196\cdot 3.53\approx 10.2} Å {\displaystyle \mathrm {\AA} } of vacuum. general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA...
    3 KB (458 words) - 13:56, 14 November 2019
  • the files untarred from Pt_NEB.tgz: INCAR System: fcc Pt (001), 3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence PREC = Normal IBRION = 1 # DIIS...
    14 KB (2,126 words) - 10:00, 14 November 2019
  • 0000000000000000 2 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 3 0 0 3 VOSKOWN = 1 LORBIT...
    5 KB (739 words) - 09:01, 14 November 2019
  • 0.00000000E+00 ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special:...
    3 KB (524 words) - 13:55, 14 November 2019
  • 540)\cdot 5.196\cdot 3.53\approx 1.16} Å {\displaystyle \mathrm {\AA} } . ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR...
    3 KB (541 words) - 09:55, 14 November 2019
  • 1.5 1.5 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 ISMEAR =...
    2 KB (350 words) - 14:08, 14 November 2019
  • 00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN =...
    1 KB (214 words) - 14:18, 14 November 2019
  • 3.53 = 10.59 Å {\displaystyle 3\times 3.53=10.59\mathrm {\AA} } vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR...
    5 KB (796 words) - 13:55, 14 November 2019
  • compared to the ones obtained by Profeta et al. INCAR SYSTEM = Si O2 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation...
    4 KB (456 words) - 13:16, 14 November 2019
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