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.