Liu,
The problem seems to be in your siesta input file, not in the
pseudopotential. Try including
%block Ps.lmax
Ce 3
%endblock Ps.lmax
I guess this should solve the problem.
Best regards,
Marcos
On Thu, 2004-04-15 at 12:48, Z. Liu wrote:
Hi, everybody
Has anyone tried to generate Ce psedopotential and use it successfully in
siesta?
I met a problem to include the 4f states in the basis set. SIESTA complains the
following
</basis_specs>
ATOM: Called for Ce (Z = 58)
read_vps: ERROR: You must generate a pseudopotential
read_vps: ERROR: for each L up to 4
Stopping Program
The Ce.inp to generate the potential is the following
%define NEW_CC
pe Ce
tm2 3.0
Ce car
0.0 0.0 0.0 0.0 0.0 0.0
9 4
5 0 1.00 1.00
5 1 3.00 3.00
5 2 1.00 0.00
4 3 1.00 0.00
1.80 2.10 3.00 1.35 1.00 1.45
Any comment is acknowledged.
Thanks
Zhipan Liu
--
Marcos Verissimo Alves
Departamento de Fisica
Universidade Federal de São Carlos
São Carlos, SP - Brasil
***********************************
Marcos Verissimo Alves
Physics Department
Universidade Federal de Sao Carlos
São Carlos, SP - Brazil
