UT theoretical chemistry code forum

Dear Professor Graeme,

I got it. Thank you for your reply.

Have a good day。

Jing

Dear Professor Graeme,

Thank you very much for your reply. In my experience, I think 200 is enough for cineb. If not , the mode, path or setup may be not good. However, I will continue the
calculation and tell you the results.
Thanks again.

Jing

Dear Prof. Henkelman, Following your suggestion, I rebuilt the supercells（tio2,4*4*1 and 3*3*1）. In the supercell 4*4*1, a Ti atom is frozen and no atom is fixed in supercell 3*3*1. I check the vtst, it is linked to vasp. Unfortunately， both cases can not converge. Do you think the reason for not co...

Dear Professor Graeme, Thanks a lot for your reply and help. It did work! This morning, I checked VTST in the OUTCAR of HIGH. You are right, there is no link bewteen the vasp and the vtst code. So I try to ran CINEB in HIGH alone and get a new OUTCAR. Interestingly, I can find ' "VTST: version ...

Dear Prof. Henkelman: I didn't expect to receive your reply so quickly, thank you very much. I haven't slept well for weeks because of this problem. I have tried almost all the methods mentioned in the forum. In fact, in order to get most stable structure （IS and FS）, I have already tried to relax t...

Dear Prof. Henkelman, I am new to using CINEB calculations. I am trying to study the pathway of Ti atom from 1 site to the adjacent interstitial site in Ti73O143. (The original structure is supercell composed of 3*3*2 anatase tio2 . I have created 1 O vacancy and relaxed the structure. IS was also r...