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 k-points 0 gamma 4 4 4 0 0...
2 KB (248 words) - 08:48, 11 April 2023
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 k-points 0 gamma 4 4 4 0 0...
2 KB (264 words) - 08:49, 11 April 2023
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 k-points 0 gamma 4 4 4 0 0...
2 KB (343 words) - 08:48, 11 April 2023
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 k-points 0 gamma 4 4 4 0 0...
2 KB (297 words) - 08:48, 11 April 2023
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 k-points 0 gamma 4 4 4 0 0...
3 KB (444 words) - 08:48, 11 April 2023
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: mix paw occupancies up...
6 KB (1,250 words) - 08:49, 11 April 2023
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 (2,389 words) - 07:08, 19 September 2023
