UT theoretical chemistry code forum

Dear Prof. Graeme and all developers and users,

Finally I have managed to link the vtst tools to vasp5.4.1. As the title, is my CI-NEB running properly? I have been looking in this forum but found no definite solution. I run with 100 steps and it has not converged. Is my step not enough or ...

Dear Prof. Grimme and other VTST developers,

I am using vasp 5.4.1 and vtst 158, I have followed the instruction above and in my understanding, compiled successfully. However, after running an SSNEB test, it doesn't seem to converge. Prof. Graeme said that the TST is not linked to VASP. I installed ...

Hello,

Can you give an example of output files of successful run using 5.4.1 ? In my post here http://theory.cm.utexas.edu/forum/viewtopic.php?f=2&t=1696 , Prof. Graeme said that the VTSTTools is not linked into VASP. My understanding so far, I have followed the instruction above from Mr. Zhiyao ...

Oh, that is the issue, thanks.

Dear Prof. Graeme,

I give the input and output. "Original.tar.gz" contains the original input file by mr. Penghao, "nsw100.tar.gz" contains the original input file with the modified NSW to 100 which does not converge either. Any helps are greatly appreciated

Dear Prof. Graeme and Mr. Penghao,

I am running the example files given by Mr. Penghao without changing anything, but the SSNEB doesn't seem to converge i.e. maximum step (10) reached. Also, when I made the intermediate images from nebmake.pl using geometry from the 00 and 06 directory, they POSCAR ...

Dear Prof. Graeme,

I am the new user of this field. I read your publication (J. Chem. Phys. 136, 074103). The test is Cd-Se solid-solid transformation. There are 2 proposed pathways (cell and atom dominated mechanism). In the term of technical work, how can the nebmake.pl distinguish between these ...