Dear siesta users, I'm trying to do a spin polarized calculation of a manganese dinuclear complex with SIESTA LDAU version. When I use semicore states and the U in the manganese atom I get this error:
Initializing Density Matrix... DM norm at end of initdm: 221.999999150235 DM norm after initdm: 221.999999150235 DM norm before normalization: 221.999999150235 Qtot: 221.999999999999 LDAU: recalculating local occupations 1 LDAU: recalculating Hamiltonian LDAU: Adding Hamiltonian contribution InitMesh: MESH = 180 x 144 x 144 = 3732480 Error in Cholesky factorisation in rdiag Error in Cholesky factorisation in rdiag Do you know if there are any compatibility problems in the use of semicore states and the U parameter for the same atom or in the definition of the basis in this SIESTA version? Best regards, Silvia
