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  • 00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN =...
    2 KB (349 words) - 14:18, 14 November 2019
  • compared to the ones obtained by Sadoc et al. INCAR SYSTEM = Al F3 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation...
    4 KB (535 words) - 13:15, 14 November 2019
  • 5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 Cartesian 0 0 0 SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 Spin-polarized...
    4 KB (636 words) - 09:29, 16 January 2020
  • 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5 SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR =...
    6 KB (1,250 words) - 08:49, 11 April 2023
  • RANDOM_SEED = 88951986 0 0 #Machine learning paramters ML_LMLFF = .TRUE. ML_ISTART = 0 Because we don't have a structure of liquid silicon readily available...
    25 KB (3,603 words) - 15:13, 15 April 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 = -5 LORBIT = 11 ISPIN = 2 MAGMOM =...
    1 KB (194 words) - 13:23, 14 November 2019
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