Hi Salvador,
Could you post your fdf and pseudo?
(if you prefer you send them directly to me)
Best,
Eduardo
On 09/04/2008, at 21:06, Salvador Barraza-Lopez wrote:
Hello list,
I am doing a calculation where a gold surface is covered with a
magnetic molecule, via sulfur (thiol).
I first performed a calculation with a gold pseudo and basis
including the 5d electrons. My basis was built explicitly and had
2zetas for the 6s, and 1 zeta for 6p and 5s channels. The band
structure I get is very similar to that from plane-wave codes.
Then, I built a pseudo without the 5d channel.
I built my basis explicitly once again. For reasons I do not
completely understand I am getting the following warning:
siesta: 1 -208997.1679 -208235.0221 -208235.0221 1.2912 -5.5563
timer: Routine,Calls,Time,% = IterSCF 1 107338.054 20.77
siesta: WARNING: Qtot, Tr[D*S] = 870.000000 859.492781
There is something not quite right. Could you share your experience
on the problem, and perhaps point out what could be wrong with my
basis?
Thank you,
-Salvador.
