UT theoretical chemistry code forum

Dear professor, Last time you suggested me about using IOPT =1, INVCURV = 0.005 to converge the structure that need a significant relaxation, and this setting works effectively in some of my structures. However, when I used this setting (even a smallar INVCUR = 0.001) in some other structures, a mor...

Dear Ingle:

Thanks for your replying! I will try to run the set up with more accurate EDIFF. I am looking forward to your later reply!

Best regards,

Dear Prof. Henkelman, I am trying to do a cNEB calculation of CO oxidation on Pt single atom anchored on perovskite. I use IOPT = 3, TIMESTEP = 0.01, EDIFF = 1E-5 at first, to make the forces drop to around 0.5 eV/Ang systematically, and this set up work effectively to drop the high forces. However,...