Dear Carlos,
One thing that I am noticing is that you are, in principle, using
nonlinear core corrections (because of pe instead of pg). You have set the
sixth rc slot to zero, but then also the fifth slot is set to zero. Then
atom manual says that if the sixth slot is zero, then the number in the
fifth slot will be used by the program to determine a nonlinear core
radius directly (see the last lines of page 7 of the manual). However, if
the fifth number is zero there is no core charge density! I don't remember
exactly how things are done for the descreening of the potential with
nonlinear core corrections, but I would guess you could run into trouble.
That could be one issue, since your pseudo has the same core radii as
another one used in a PRB of 2001.
If you are suspicious of your parameters for the calculations, send us the
input so we can take a look. I see that in the abinit calculations people
have used 120 Ry as a cutoff. Since the energy cutoff of siesta should be
about 4 times that of a plane-wave calculation, this could get up to 480
Ry in siesta! What exactly do you mean by convergence problems: the
convergence in the scf steps, or in the CG relaxation?
Best regards,
Marcos
Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Carlos
> Dear Siesta users,
>
> I am trying to generate a pseudo for Uranium with semicore states. My
> input
> file is the following:
>
> pe Uranium
> tm2 4.0 # PS flavor, logder R
> n=U c=pbr # Symbol, XC flavor,{ |r|s}
> 0.0 0.0 0.0 0.0 0.0 0.0
> 13 4
> 6 0 2.00 0.00
> 6 1 6.00 0.00
> 6 2 1.00 0.00
> 5 3 3.00 0.00
> 1.26 1.52 2.20 1.26 0.00 0.00
>
> Given my limited experience on pseudopotentials generation Could any of
> you
> have a look at this input? I am having problems of convergence when used
> on
> the UO crystal. I think also the basis I am using is not the right one. I
> will be very grateful if any of you can help me to solve this problem.
>
> Thanks very much in advance for your help
>
> Carlos
>
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain
1 Place Croix du Sud, B-1348
Louvain-la-Neuve
Belgique
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