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chg2cub script
Posted: Tue Jul 31, 2012 3:38 pm
by RB_Rankin
Hello,
I am trying to use this utility (version # LAST MODIFIED by dano: 4-29-10) for converting my CHGCAR file, and it stops running and outputs
"Split loop at ./chg2cub.pl line 80"
What does this indicate is going wrong?
Thank you very much for your assistance.
Re: chg2cub script
Posted: Wed Aug 01, 2012 2:16 am
by graeme
Hi; if you post your chgcar file (or email it, or make a web link) we'll try to debug this.
Re: chg2cub script
Posted: Wed Aug 01, 2012 4:05 pm
by RB_Rankin
Hello thanks, I will send you a Private Message in a few minutes with a Download link to compressed file, which is still quite large
Re: chg2cub script
Posted: Tue Aug 07, 2012 6:08 pm
by RB_Rankin
Prof. Henkelman, can you confirm you received the private message download link I sent you?
I know you are very busy and it might take you some time to figure the solution to the problem, but the download is only valid for 1 week and I need to know if it should be reuploaded if you have not had time to access it yet.
Thank you again for your help!
Re: chg2cub script
Posted: Thu Aug 09, 2012 1:43 pm
by graeme
Yes, I got it. I expect it is a problem with the size of the file and a limit on the perl split function. I expect that it can be rewritten to avoid splitting such a large array, or we'll find another solution. This should not be difficult.
Re: chg2cub script
Posted: Fri Aug 10, 2012 3:47 pm
by RB_Rankin
OK, thank you for the update Prof Henkelman.
I look forward to an improved version of this utility soon.
Best regards!