In data 14 luglio 2009 alle ore 11:54:05, dev sharma <decboy9 at gmail.com> ha scritto: > so is the same error is due to that fact ????
No, I can exclude this possibility. On the other hand, I've had a look at your structure with xcrysden and, although I've had some problem displaying it, I think you may have made some mistake in setting the atoms positions; if some core regions overlap too much it is likely to cause those kind of diagonalization errors. Please have a second look at your structure, be expecially careful to NOT include both and atom and one of its periodic replicas! best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
