UT theoretical chemistry code forum

Hello professor Henkelman and dear community, Now I'm using VTST (version 3.2) interfaced with VASP 5.4.4 to calculate ion/vacancy diffusion energy barriers using CI-NEB method in three quite similar structures, and intend to cross compare the results. But I met some issues to obtain converged resul...

Thank you very much. Really appreciate your help, professor!

Hello Professor, Thanks for your great comments and patience! I worked it out! Your comment on the date of vasp_std reminds me of the recompilation and source ~/.bashrc file. In order to make it clear for others who meet the same issue with the link between VTST and VASP. I'd like to summarize the p...

Professor, Thanks for your time and response. I'm sorry that I'm a bit confused about your comment here. I typed 'make veryclean' in the /username/software/vasp/vasp.5.4.4.pl2 (where the bin and src folders are listed, did I do in the right place?). After doing this, there is nothing in my 'build' f...

Hello professor, Thanks for your quick response and comment! I installed VASP under my own environment and did provide the explicit path in my submit script. Specifically, I have the src files with the path /username/software/vasp/vasp.5.4.4.pl2/src (where I copied the vtstcode5 files and made modif...

Hello professor Henkelman, Thanks very much for your reply! I really appreciate it. Since I followed the steps exactly as described on https://theory.cm.utexas.edu/vtsttools/installation.html, and I have tried several times. I'm not sure why I cannot link vtstcode into vasp. Could you please give so...

Hello professor Henkelman, I met some issues with CI-NEB implemented in VTST when I'm trying to calculate the ion diffusion energy barrier. The energy barrier is high and it seems that the image geometries are unrelaxed, which is out of expection (I used IBRION=3, POTIM =0 and IOPT = 1). After going...