Hi there, I have 21 Hydrogen atoms in my system, which means my nuber of electrons will be 21*1 - 21 electrons, thus the number of electrons are odd. Thus I shall need to mention nspin as well as nelup and neldw. Thus I mention nspin = 2 nelup = 21 neldw =21, However the program has been crashed and in the output it is showing as follows :
task # 22 from system_checkin : error # 1 nelup out of range Can anybody give me any suggestions? Thanks SS -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090910/87553c9a/attachment.htm