| 12:30:40 PM PDT - Thu, Mar 22nd 2012 |
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geometry change
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I think that the problem is that with the very symmetrical geometry you are using, it's impossible for
CDFT to impose the constraints you are defining in the input file.
The (crazy!) N4 geometry that I am writing here below will allow you to keep CDFT happy with the constraints you have defined.
geometry
N -0.08327803 -0.57614137 -0.00048040
N 0.17646529 -1.65378010 0.00040716
N 0.44621621 1.56364198 0.00224466
N -0.53940347 0.66627949 -0.00217143
end
Cheers, Edo
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