part corresponding to LDAU options but
for the Gd there isn't, as you can see in the parts of the output I have copied.
Thank you,
Silvia
For Gd, standard SIESTA heuristics set lmxkb to 4
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks t
dmium atom.
Thank you,
Silvia
Marcos,
thank you for your advice.
I've tried with Diag.DivideAndConquer F and using zeros for the rc's and it
doesn´t work. I will try with the energy shift.
Regards,
Silvia
El 06/06/2011, a las 17:09, Marcos Veríssimo Alves escribió:
> Silvia,
>
> It's a rat
using Siesta LDAU using semicore states and U and I get no such error.
MarcosOn Mon, Jun 6, 2011 at 4:08 PM, silvia <silvia.go...@qi.ub.es> wrote:
Dear siesta users,
I'm trying to do a spin polarized calculation of a manganese dinuclear complex with SIESTA LDAU version. When I u
) 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 pro
lesky 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
