[Wien] oscillation in charge
hazem salem
salemhadihazem at yahoo.com
Sun Mar 9 23:17:23 CET 2008
Dear Wien users,
I'm doing spin-polarized calculations for isolated iridium atom in a box of dimensions 12, 12, 12
there is no convergence obtained and the charge is oscillating. This is also besides the WARNING in the total energy.
Can someone tell me why do I have such a problem.
Thank you
Hazem
____________________________________________________________________________________
Be a better friend, newshound, and
know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080309/2a439d1f/attachment.html
More information about the Wien
mailing list