[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


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