Re: [Gausssum-help] help

[Noel O'B. <bao...@gm...>]

Can you provide a zipped log file? Please note that I only fix bugs
for public domain log files. Are you happy to place the log file in
the public domain?

- Noel

On 14 June 2016 at 02:33, Dr. Shanawer Niaz
<sha...@fe...> wrote:
> Dear
>
> I am using gausssum 3.0.1 on windows 10.
> I am experiencing following issues while generating coop:
>
> 1. while "defining atoms" in Groups.txt
> Eror:
> Traceback (most recent call last):
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line
> 413, in runscript
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line
> 490, in Popanalysis
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line
> 321, in crystalorbital
>    File "C:\Python33\lib\site-packages\numpy\core\fromnumeric.py", line
> 104, in take
> ValueError: axis(=1) out of bounds
>
> 2. While using "allorbitals" in Groups.txt
> Error:
> Traceback (most recent call last):
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line
> 413, in runscript
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line
> 490, in Popanalysis
>    File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line
> 307, in crystalorbital
> ValueError: array is too big.
>
> I will appreciate your help in this regards.
>
> Thanks
>
> --
> --------------------------------------------------------------------
> Dr. Shanawer Niaz
>
> ------------------------------------------------------------------------------
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