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  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0.5
    2 KB (262 words) - 08:53, 4 February 2021
  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0.5
    2 KB (248 words) - 14:10, 14 November 2019
  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0.5
    2 KB (297 words) - 13:22, 14 November 2019
  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0.5
    2 KB (341 words) - 17:43, 8 February 2021
  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5 0.5 0.5
    3 KB (442 words) - 11:52, 4 February 2021
  • LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 For the second calculation, switch to in-plane magnetiztion by setting
    1 KB (214 words) - 14:18, 14 November 2019
  • LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 Initialization of moment along z-direction (out of plane) (MAGMOM =
    2 KB (349 words) - 14:18, 14 November 2019
  • 0 \ 1.0 -1.0 1.0 -1.0 1.0 \ -1.0 1.0 -1.0 1.0 -1.0 \ 16*0.0 LORBIT = 11 LMAXMIX = 4 Instrumental here is that we correctly specify the initial magnetic
    13 KB (2,352 words) - 13:18, 14 November 2019
  • LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4 ! Important: mix paw occupancies up to L=4 Switching on LSDA+U using
    6 KB (1,250 words) - 08:58, 14 November 2019