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About the bader volume which it gives

Posted: Thu May 26, 2016 3:22 pm
by wangd

there is something wrong with my bader analyse,
Two specific bader volumes are larger than the others, abnormaly. So the result of charge in this area is not correct. So my question is how to adjust the volume of these two atoms.
Does the parameter NGX works for this? I have tested it and the jobs all terminate when it's larger than 300. Does it needs more memory or something?

I'd really appreciate if you can help me with this problem.