UT theoretical chemistry code forum

Thank you Professor! That's really helpful!
I placed the atom, whose position had been changed, at the bottom of both the initial and final configurations, ensured the alignment of the other atoms' positions, and successfully obtained a proper transition path.

Hi Professor,

I attached the images generated by using get_images.py in the tar file. The CONTCAR-init and CONTCAR-final are optimized initial and final structures with a vacancy.

I'm sorry, I realized this description 'In those images, some of the atoms became very close to each other, which are ...

Hi Professor,

I tried to use IDPP method implemented in ASE to interpolate images, and it works, the NEB calculation converged with the same INCAR parameter.

I also tried to do the same for another migration path, however, the images interpolated using IDPP method are not what I want. In those ...

Many thanks!

Hi Professor,

Thank you for your reply. So you mean VTST code is not linked, right? Can I ask how to check whether this code is linked or not?

Thanks

Hi Professor,

Thank you so much for your reply.

I added the whole tar.gz file including INCAR, POSCAR, and OUTCAR.

The CI-NEB calculation can be checked by job.out file. Since I removed previous result, I reran it this morning for one hour. Previously, it ran ~450 ionic steps and couldn't ...

Hi all,
I encountered the convergence when I was doing CI-NEB calculations. I wanted to calculate in 2 steps, in the first step it should have converged to a low accuracy criteria; and after the first step, I would use the CONTCAR of each image, increase accuracy and do CI-NEB again. But in the ...