most stable spin orientation. More details are available in the SAXIS and LSORBIT pages. Exercise : Determine the total magnetic moment by adding the orbital...
2 KB (343 words) - 08:48, 11 April 2023
version) in the ground state has to be done. Next, the spin-orbit coupling (LSORBIT = .True. using the vasp_ncl version) is taken into account non-self-consistently...
3 KB (444 words) - 08:48, 11 April 2023
ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M...
2 KB (264 words) - 08:49, 11 April 2023
ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 Initialization of moment along z-direction (out of...
2 KB (349 words) - 14:18, 14 November 2019
ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 For the second calculation, switch to in-plane magnetiztion...
1 KB (214 words) - 14:18, 14 November 2019
