UT theoretical chemistry code forum

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...

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...

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...

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! :)

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 :(

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...

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...