Thanx again! I changed my lattice vectors and it worked!
Now can anyone tell me how to chage confining energy shift (is it PAO.EnergyShift?) and energy cut-off for the grid integration? Also where can i see and change approximation (between LDA & GGA?)
To describe your structure correctly. At the moment you have two atoms in your cell which occupy identical positions. This is not what you want, and this is why your matrix becomes linear dependent, or whatever, and the diagonalization crashes. | P.S. What is this B? I don't know, nor have you to care about, once you fix your input. Good luck, Andrei +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany | +-- [EMAIL PROTECTED] --------- http://www.home.uni-osnabrueck.de/apostnik/ --+
Sincerely yours, Dr. Aleksey Kletsov
