Error using cube files

Bader charge density analysis

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hk123
Posts: 3
Joined: Tue Feb 01, 2022 5:24 pm

Error using cube files

Post by hk123 »

Dear Sir
I am having little trouble with some cube files with "bader filename" at terminal. The error message states "forrtl: severe (174): SIGSEGV, segmentation fault occurred". I have also tried "-r -2" option but it did not work for these files. I also tried to reduce the size by reducing grid size to be 0.25 for x, y, and z and it worked but total charge is off by 0.5. Is there a way around this issue? Image shown here uses 0.125 grid size. Thank you very much for your time on this issue.
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hk123
Posts: 3
Joined: Tue Feb 01, 2022 5:24 pm

Re: Error using cube files

Post by hk123 »

Dear Sir
I don't think this is the optimal solution to the problem. I have generated several cube files with different grid size. One of the file worked out well while keeping the grid size small. What I did was to cut out the large empty space (range of cube file ) and made the grid size to be 0.125 and somehow it worked. While it may be time consuming, trying out several combination of range and grid size maybe the solution. At this point, I have to try out this approach to all the other cube files to see if this approach works. Thank you very much.
graeme
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Re: Error using cube files

Post by graeme »

Yes, I think this is almost certainly a problem with memory capacity. If you want to post any large cube files, I can run the calculations here.
hk123
Posts: 3
Joined: Tue Feb 01, 2022 5:24 pm

Re: Error using cube files

Post by hk123 »

Dear Professor
Thank you very much. At this point, I can handle my cube files by reducing the size down so that I can avoid this error. When I can't avoid this issue, I will contact you at that point.
I appreciate your help.
Best wishes
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