| 11:36:46 AM PST - Mon, Jan 21st 2013 |
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Quote:Edoapra Jan 21st 6:24 pm
Bob
you're right. Let me have another look. A possible fix might be first to converge with no cdft (or at least run a few iterations without
reaching full convergence), then try cdft.
May I asking why you are using cdft here? Is it because you really want once c60 to have a -1 charge or as an aid for convergence or for some other reason?
Cheers, Edo
Edo,
Thanks again. I am curious to learn what you would recommend. And, yes, I do want to constrain one c60 to have -1 charge. On the long run, I want to consider a larger cluster with that charge constraint.
Bob
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