MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 Hybrid functional #LHFCALC = .TRUE. #HFSCREEN = 0.2 #ALGO = D...
1 KB (163 words) - 20:09, 14 March 2022
AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 Initial magnetic moments of 2μB (Ni) and 0μB (O). AMIX=0.2 and AMIX_MAG=0.8 (default), BMIX and BMIX_MAG practically...
2 KB (350 words) - 14:08, 14 November 2019
= 2.0 2.0 2*0 # FM order Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR NiO 4.17 1.0 0.5...
1 KB (142 words) - 14:09, 14 November 2019
MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0...
2 KB (248 words) - 08:48, 11 April 2023
Orbital moment LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0...
2 KB (264 words) - 08:49, 11 April 2023
Orbital Moment LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0...
2 KB (343 words) - 08:48, 11 April 2023
MAGMOM = 2*2.0 2*0 # FM conf. Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0...
2 KB (297 words) - 08:48, 11 April 2023
when increasing LAMBDA # AMIX = 0.1 # BMIX = 0.00001 # AMIX_MAG = 0.2 # BMIX_MAG = 0.00001 # I_CONSTRAINED_M = 1 # RWIGS = 1.0 # LAMBDA = 10 # M_CONSTR...
5 KB (739 words) - 09:01, 14 November 2019
Orbital mom. LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0...
3 KB (444 words) - 08:48, 11 April 2023
250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8...
6 KB (1,250 words) - 08:49, 11 April 2023
