Dear Edan,
Thank you for your advises. According to Eduardo`s and your advises I set the
PAO.Basis as DZP and it worked. But why?just because in SZ for H-atom the
splitting for 1s orbital has no meaning or other reasons?
Regards,
Reza
Eduardo
----
M. R. Benam
Visiting Professor,
Department of Physics and Astronomy,
University of British Colombia,
Vancouver, Canada.
----- Original Message ----
From: Edan Scriven <[EMAIL PROTECTED]>
To: SIESTA-L@listserv.uam.es
Sent: Tuesday, May 27, 2008 9:21:30 PM
Subject: Re: [SIESTA-L] WARNING: Qtot
Some thoughts, hope they help!
I've crashed SIESTA before while trying to run calculations on one atom.
I don't remember if my error was the same as yours, but my problem was
that I was trying to run it on multiple cpus. The problem went away with
the same input on one cpu.
Take out everything from your .fdf that you don't actually need,
which'll help diagnose the problem. For example, you don't need the band
structure section for an isolated atom. Take out the lattice constant
and let SIESTA calculate its own (it'll pick something that guarantees
your basis functions fall off to zero before the cell boundary). Come to
think of it, you can comment out every line from "# MD options" on. Once
you've minimised your .fdf, you can mess around with one line at a time
to find the one that's causing trouble.
Try other systems a step up in complexity, e.g. water or methane, and
see if your problem persists. This is also a way to test the sanity of
your pseudopotentials, but won't help you with the one atom, multiple
cpus thing.
Good luck!
Edan.
