UT theoretical chemistry code forum

Thank you for your response Prof Henkelman.

This confirmed our possible concerns.

Dear Prof Henkelman, Can you please clarify what physical interpretation is to be taken if the slope of the fitted spline at the end-points (folder 00 and OX {where X = # of images +1}) is not zero? For an example, I include a link to once such case we have observed. http://i.imgur.com/YfEhN.png I a...

OK, thank you for the update Prof Henkelman.

I look forward to an improved version of this utility soon.


Best regards!

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...

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

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.

[quote="graeme"]Try removing the atom types which do not have any atoms. This worked in my test. If this turns out to be the problem, we could consider changing the bader code to deal with this case.[/quote] Yes, this makes the analysis work. If it wouldn't be too much effort, that would b...

Thank you very much for your quick response
I am attaching CHGCAR_sum
as a zip file

Hello, I am using Bader(v28) with VASP 5.2.12 outputted calculations . I get the dreaded message below while reading my CHGCAR_sum file generated from chgsumf.pl (and also with chgsum.pl) script " VASP-STYLE INPUT FILE VASP5 format FFT-grid: 0 x 0 x 0 " this is the top of the CHGCAR_sum fi...