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