Silvia, There is too little information on your problem for anyone to say anything meaningful. But, no, in principle there are no such problems - I am doing calculations using Siesta LDAU using semicore states and U and I get no such error.
Marcos On Mon, Jun 6, 2011 at 4:08 PM, silvia <[email protected]> wrote: > 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 > > >
