Salvador, I recall encountering that error some time ago. Which version of SIESTA are you running? Are you using O(N) method?
Did you check the SIESTA mailing list archive? On Wed, Apr 9, 2008 at 3:06 PM, Salvador Barraza-Lopez <[EMAIL PROTECTED]> 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. > -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O)
