Search found 11 matches
- Tue Sep 17, 2024 6:34 pm
- Forum: VTSTTools
- Topic: Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues
- Replies: 1
- Views: 6154
Re: Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues
Hello Dr. Henkelman, Update: When I first ran the nebresult.pl script, it generated various files, and this time I noticed that the neb.dat file was updated with the following data: 0 0.000000 0.000000 0.000000 0 1 19.846714 -12.324307 0.522118 1 2 39.643102 -10.626521 -2.124996 2 3 59.645364 1.2835...
- Tue Sep 17, 2024 5:23 pm
- Forum: VTSTTools
- Topic: Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues
- Replies: 1
- Views: 6154
Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues
Hello Dr. Henkelman, I’ve just started my NEB calculations. Initially, when I used the nebmake.pl script to generate 5 images, I found that in two images, some ions were overlapping. I then used the nebavoid.pl script, and the issue was resolved. Now, I have a question regarding the following: 1.Wha...
- Fri May 17, 2024 2:27 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 22362
Re: NEB Compiling and Calculation Issue!
Thank you so much, Dr. Henkleman. I understand what you are referring to, but I feel that if you and Dr. Wheat, my HPC administrator, can connect, we can work through the setup together. I'll send you an email and will copy Dr. Wheat on it. I really want to get this resolved, as I find your NEB meth...
- Thu May 16, 2024 6:01 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 22362
Re: NEB Compiling and Calculation Issue!
I just used these files and simply ran them, but I got the exact same error. :( Does this mean that the compilation is not done completely, or what? I can copy my HPC administrator here, since he is willing to make sure that all necessary configurations have been done to ensure the compatibility of ...
- Mon May 13, 2024 6:43 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 22362
Re: NEB Compiling and Calculation Issue!
Hello Dr. Henkelman, I wanted to update you on the progress regarding the compilation of VTST with VASP 6.4.2. I've received confirmation from my HPC administrator that VTST has been successfully compiled with VASP 6.4.2. However, upon attempting to run one of your NEB calculation examples for pract...
- Mon May 13, 2024 12:55 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 22362
Re: NEB Compiling and Calculation Issue!
Thank you so much, Dr. Henkleman. I have contacted our HPC administrator and shared with him the instructions to compile vtsttools with VASP. However, I just want to make sure that before running the calculation, in my parent directory, I would have: 00 01 02 03 04 INCAR POTCAR KPOINTS POSCAR1 POSCA...
- Wed May 08, 2024 4:37 am
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 22362
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: 65591
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: 65591
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: 65591
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: 65591
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...