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  • 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 = 4 KPOINTS...
    2 KB (248 words) - 08:48, 11 April 2023
  • 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 = 4 KPOINTS...
    2 KB (264 words) - 08:49, 11 April 2023
  • 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 = 4 KPOINTS...
    2 KB (343 words) - 08:48, 11 April 2023
  • 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 = 4 KPOINTS...
    2 KB (297 words) - 08:48, 11 April 2023
  • 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 = 4 KPOINTS...
    3 KB (444 words) - 08:48, 11 April 2023
  • 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 = 4  ! Important:...
    6 KB (1,250 words) - 08:49, 11 April 2023
  • acts on the d-manifold we specify 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...
    13 KB (2,389 words) - 07:08, 19 September 2023