UT theoretical chemistry code forum

Hi Graeme, I didn't know what to do so I continued your job (same settings and everything) on Friday, and it's been running all weekend without reaching convergence. Using nebef.pl, I see some of the forces converging, but some are increasing: 0 0.028045 -680.293900 0.000000 1 0.019058 -680.296900 -...

Thanks so much for the help. Sorry for the trouble, but I am learning a lot from you! A few questions for clarification: - Did run2 reach convergence? (I'm not complaining, it's closer along than my job is obviously, but I'm a little confused if I should continue the job and finish it before increas...

Sorry for the repost, but I think my last one was confusing, and I've redone my job to make it clearer for others to follow. Essentially, I am trying to run a CO oxidation reaction on Pt embedded in single vacancy graphene (from this paper http://pubs.rsc.org/-/content/articlepdf/2012/cp/c2cp41441d)...

Hi, sorry for forgetting to include those. Here's the full job, which I ran after starting from scratch. As you can see, I'm still having issues. I'm not sure what's wrong with my input such that the molecules keep rotating the way that they do. None of these images look like they are anywhere near ...

Thanks for the help, graeme. Originally the path was somewhat straight but a lot of this spinning at the beginning occurred during NEB runs. Were you able to take a look at the CO + O2 --> CO2 + O job (CO_ox.zip)? This one was much more straightforward but still taking forever to finish... At any ra...

Sorry to for the trouble, but I realized that the very original POSCAR files weren't included in the last post. The attachment here shows what I originally started off with. However, the CO molecule kept spinning in vacuum in the early images and then suddenly forming CO2 in the latter images. Becau...

Wow, thanks so much for taking a look.

Attached are the files for both jobs. The OUTCARs are only the most recent ones since I've reset the jobs after running into the time limits and overwrote the old files.

Hi all, I'm really desperate because my hours expire in March. I am trying to test out the CO oxidation reaction, which is enhanced by a single atom catalyst - Pt adsorbed on single-vacancy graphene. Basically, I want to emulate the results in the following paper: http://pubs.rsc.org/-/content/artic...