UT theoretical chemistry code forum

Dear Prof. Henkelman,

Thank you so much for your reply and nice explanation. Yes, I did not fix the largest neighbour atom. I overlooked it because I didn't get such minima while doing the NEB calculations for 3x3x3 supercell. I have now also discussed with Jutta regarding this one. Let me do it ...

Dear Prof. Hekelman,

I am doing some vacancy migration calculations in pure Ta system using NEB. The literature values of which are around 0.75 eV. I tested with 3x3x3 and 4x4x4 supercells and the results are varying too much as 0.61 and 0.44 eV resp. I have attached here the full calculations for ...

Hi Graeme,

Thank you for you reply. I didn't even check that although I had calculated several SSNEB calculations before. Just by mistakenly, here I took the job file from a different calculation and hence it shows vtstcode is not linked with VASP. Anyway, after your reply I changed the job file as ...

What should I do then? Kindly give me some suggestions.

And here is the last part which includes the last part i.e, final image calculations and also a folder containing the directory of the images where the ssneb calculation goes on.

Here is the second part, which includes no 2,3 and 4 images calculations. Last part will be followd this thread.

Hi Graeme,

Thank you so much for your reply. The calculation folder is too big, hence I am sending the .tar.gz file parts by parts. Please find it in the attachment.

Regards,
Tanmoy

Hi,
My name is Tanmoy and I am working as a PhD student in ICAMS, Bochum, Germany. I was doing some SSNEB calculations in my system (Titanium-Tantalum) and I had some nice results. But, recently, regarding one my SSNEB calculations, I faced some problem. What I observed that my SSNEB calculation is ...