Álvaro Alves wrote: > from ld1_setup : error # 7 > mismatched all-electron/pseudo occupations > config='[Ar] 3d7.0 4s2.0 4p0.0', 3d7 > 3D 3 2 4.00 0.00 1.50 2.10 1.5 > 3D 3 2 0.00 -0.30 1.50 2.10 1.5 > 3D 3 2 4.00 0.00 1.50 2.10 2.5 > 3D 3 2 0.00 -0.30 1.50 2.10 2.5 3d4+4 = ? -- Paolo Giannozzi, Democritos and University of Udine, Italy