Search found 5 matches
- Wed May 08, 2024 4:37 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 1
- Views: 90
NEB Compiling and Calculation Issue!
Hello, This is my VERY first time attempting a NEB calculation, and I must admit, I'm feeling quite confused. I would sincerely appreciate any feedback or suggestions. Here's the issue: Following the instructions provided, I have two initial and final optimized geometries, represented by POSCAR1 and...
- Sun Mar 24, 2024 1:21 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 28609
Re: Bader Charge Analysis Problem
Dr. Henkelman,
Great News!!
The link works. I had to copy the link first and then paste it into a new tab, and then it downloaded successfully. The script works absolutely fine. Thank you so much! :)
Great News!!
The link works. I had to copy the link first and then paste it into a new tab, and then it downloaded successfully. The script works absolutely fine. Thank you so much! :)
- Thu Mar 21, 2024 3:59 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 28609
Re: Bader Charge Analysis Problem
I clicked on this link and then attempted to access the available vtst tar files. Unfortunately, nothing seems to work. The link is not working :(
- Wed Mar 20, 2024 2:30 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 28609
Re: Bader Charge Analysis Problem
Dr. Henkelman, I would like to provide an update to my post. I attempted to use "./bader CHGCAR" directly, and it executed successfully, generating ACF.dat, AVF.dat, and BCF.dat files. These files seem to be yielding meaningful results. It appears that there might be an issue with the chgs...
- Thu Mar 14, 2024 3:40 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 28609
Bader Charge Analysis Problem
Hello, I have just started using Bader Charge, and this is my first time being on this forum. As per the instructions, I first unpacked all the required files (for instance, Bader binary files, source code files, and chgsum.pl script). I ran electronic SCF calculation by adding these tags to my INCA...