considered equal to 0, and Ueff = U. For more details read the page on the LDAUTYPE-tag . Exercise : Study the change of the magnetic moment of Ni atoms and...
2 KB (248 words) - 08:48, 11 April 2023
2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 LMAXMIX...
2 KB (264 words) - 08:49, 11 April 2023
2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 LMAXMIX...
2 KB (343 words) - 08:48, 11 April 2023
2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 LMAXMIX...
2 KB (297 words) - 08:48, 11 April 2023
2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 1 LMAXMIX...
3 KB (444 words) - 08:48, 11 April 2023
BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 1 LMAXMIX...
6 KB (1,250 words) - 08:49, 11 April 2023
the following: LDAU = .TRUE. LDAUTYPE = 3 LDAUL = 2 -1 -1 LDAUU = 0.10 0.00 0.00 LDAUJ = 0.10 0.00 0.00 Note that for LDAUTYPE=3 the LDAUU and LDAUJ tags...
13 KB (2,389 words) - 07:08, 19 September 2023
