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  • 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0
    2 KB (262 words) - 08:53, 4 February 2021
  • 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0
    2 KB (248 words) - 14:10, 14 November 2019
  • 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0
    2 KB (297 words) - 13:22, 14 November 2019
  • 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0
    2 KB (341 words) - 17:43, 8 February 2021
  • 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4 KPOINTS k-points 0 gamma 4 4 4 0 0
    3 KB (442 words) - 11:52, 4 February 2021
  • 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 specify the strength (in eV) of the spherical
    13 KB (2,352 words) - 13:18, 14 November 2019
  • 00001 LORBIT = 11 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4 ! Important: mix paw occupancies up
    6 KB (1,250 words) - 08:58, 14 November 2019