Thread: [Gausssum-help] GaussSum 3.0.1: COOP visualisation ERROR
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From: Anton R. <vo...@gm...> - 2017-03-02 13:48:19
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Screen Shot 2017-02-27 at 19.52.50.png
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Hello, team! I have a minor trouble with COOP orbitals construction. Firstly, I though that trouble is in my calculations, but then i tried to use your example (at http://gausssum.sourceforge.net/Example/index.html ) and got the same error. I have Groups.txt file which is perfectly found by GaussSum, it can nicely visualise PDOS but cant COOP. GaussSum write me message (screenshot provided as well): *File "/.../pythin3.5/site-packages/numpy/core/fromnumeric.py", line 124, in take return take(indices, axis, out, mode) ValueError: axis(=1) out of bonds* [image: Встроенное изображение 1] I use latest macOS Sierra, Python 3.5.2, and GaussSum 3.0.1. Thank you in advance! Best regards, Anton Ruzanov |