Dear All

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. 

Reza Kalantari-Nezhad 
PhD. Student 
AmirKabir University of Technology 
Home: +98-21-77465193 
Mobile: +98-912-7633204
Mobile: +98-935-2578543

Reply via email to