Thank you for your response Prof Henkelman.
This confirmed our possible concerns.
Search found 9 matches
- Thu Nov 15, 2012 3:52 pm
- Forum: VTSTTools
- Topic: Question about nebspline
- Replies: 2
- Views: 8748
- Wed Nov 14, 2012 8:31 pm
- Forum: VTSTTools
- Topic: Question about nebspline
- Replies: 2
- Views: 8748
Question about nebspline
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...
- Fri Aug 10, 2012 3:47 pm
- Forum: VTSTTools
- Topic: chg2cub script
- Replies: 5
- Views: 10347
Re: chg2cub script
OK, thank you for the update Prof Henkelman.
I look forward to an improved version of this utility soon.
Best regards!
I look forward to an improved version of this utility soon.
Best regards!
- Tue Aug 07, 2012 6:08 pm
- Forum: VTSTTools
- Topic: chg2cub script
- Replies: 5
- Views: 10347
Re: chg2cub script
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...
- Wed Aug 01, 2012 4:05 pm
- Forum: VTSTTools
- Topic: chg2cub script
- Replies: 5
- Views: 10347
Re: chg2cub script
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
- Tue Jul 31, 2012 3:38 pm
- Forum: VTSTTools
- Topic: chg2cub script
- Replies: 5
- Views: 10347
chg2cub script
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.
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.
- Mon Feb 27, 2012 9:56 pm
- Forum: Bader
- Topic: bader_programme_stuck after beginneing
- Replies: 13
- Views: 36093
Re: bader_programme_stuck after beginneing
[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...
- Mon Feb 27, 2012 6:54 pm
- Forum: Bader
- Topic: bader_programme_stuck after beginneing
- Replies: 13
- Views: 36093
Re: bader_programme_stuck after beginneing
Thank you very much for your quick response
I am attaching CHGCAR_sum
as a zip file
I am attaching CHGCAR_sum
as a zip file
- Sun Feb 26, 2012 5:10 pm
- Forum: Bader
- Topic: bader_programme_stuck after beginneing
- Replies: 13
- Views: 36093
Re: bader_programme_stuck after beginneing
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...