hi reza,
please post your .fdf so we can check it...
best regards,
pablo
----- Original Message -----
From: Reza Kalantari
To: SIESTA-L@listserv.uam.es
Sent: Sunday, May 31, 2009 4:53 PM
Subject: [SIESTA-L] Molecules Interaction suaitable basis set
Dear All
Hello
I use parallel version of Siesta for simulation of molecules interaction such
as carbon nanotube and CO2 gas molecule but after 2 self consistent iterations,
gradian and energy are NaN. I don't know what causes. I should mention that I
don't use PAO.BasisType which I think meaning Standard orbital. Please let me
know about my problem with NaN energy and gradian.
Eradatmand
Reza Kalantari-Nezhad
PhD. Student
AmirKabir University of Technology
Home: +98-21-77465193
Mobile: +98-912-7633204
Mobile: +98-935-2578543
