| Marcos,
I attach the .fdf file to give you more information. But I think the error is in the basis section because when I run the calculation with the Mn.psf file from the SIESTA web and with this basis section:
%block PAO.Basis Mn 2 n=4 0 3 P 1 0.000 0.000 0.000 0.000 0.000 0.000 n=3 2 3 0.000 0.000 0.000 0.000 0.000 0.000 %endblock PAO.Basis
the calculation works but the results are very different with the experimental ones.
And when I use the .fdf file I've attached and a Mn.psf constructed for a semicore basis (without 3s3p) the calculation give the error in Cholesky factorisation.
Regards,
Silvia
|
ldau.fdf
Description: Binary data
El 06/06/2011, a las 16:17, Marcos Veríssimo Alves escribió: 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
|
