0 0 SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 Spin-polarized calculation with initial magnetic moment...
4 KB (636 words) - 09:29, 16 January 2020
monolayer ISTART = 0 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...
1 KB (214 words) - 14:18, 14 November 2019
monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4 Initialization of moment along z-direction...
2 KB (349 words) - 14:18, 14 November 2019
Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT = 11 ! mix slowly when increasing LAMBDA # AMIX = 0.1 # BMIX...
5 KB (739 words) - 09:01, 14 November 2019
