LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 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) - 08:48, 11 April 2023
LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 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 (264 words) - 08:49, 11 April 2023
LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 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 (343 words) - 08:48, 11 April 2023
LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 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) - 08:48, 11 April 2023
LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 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 (444 words) - 08:48, 11 April 2023
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
LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 1 LMAXMIX = 4 ! Important: mix paw occupancies up to L=4 Switching on DFT+U using...
6 KB (1,250 words) - 08:49, 11 April 2023
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 (2,389 words) - 07:08, 19 September 2023