Re: [SIESTA-L] WARNING: Qtot, Tr[D*S] differ
Dear Eduardo, I was using siesta1.3p with no patches, hence the error (I found a 2004 post by Pablo Ordejon mentioning this problem). I switched to siesta-2.0 and it is gone. Thank you for your assistance. -Salvador. On Thu, 10 Apr 2008, Eduardo Anglada wrote: 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,% = IterSCF1 107338.054 20.77 siesta: WARNING: Qtot, Tr[D*S] = 870.00 859.492781 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.
Re: [SIESTA-L] WARNING: Qtot, Tr[D*S] differ
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,% = IterSCF1 107338.054 20.77 siesta: WARNING: Qtot, Tr[D*S] = 870.00 859.492781 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.
Re: [SIESTA-L] WARNING: Qtot, Tr[D*S] differ
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,% = IterSCF1 107338.054 20.77 > siesta: WARNING: Qtot, Tr[D*S] = 870.00 859.492781 > > 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)
