UT theoretical chemistry code forum

Dear Prof. Henkelman, Thank you very much for your response. I got the point. This way only give me a sense or feeling of MODECAR. Now I want to figure out the exact meanings of MODECAR and I studied related scripts--nebmake.pl and neb2dim.pl and posinterp.pl. But have not fully understand it, it ma...

Dear Prof. Henkelman, Thank you very much for your response. The MODECAR is a displaced position in Cart. or direct coordinates? Should I use the xyz position of POSCAR plus that of MODECAR to give a new POSCAR01 and use POSCAR and POSCAR01 to make a 2-image movie? What one image at the minimum and ...

We know that MODECAR is important in dimer calculations. So is there some softwares or methods that can visualize MODECAR to see the initial direction of dimer?

Dear VTST users and developers, I have found that the CENTCAR is not the same coordinates of dimer central point in OUTCAR. The VTST is version 3.2, (02/03/18) and vasp is vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Oct 12 2021 14:44:26) complex. According to my calculations, I use DRotMax = 1 and thus ...

I could answer the first question. You should look at the value of FORCES: max atom, RMS in OUTCAR and when this value is below EDIFFG dimer run is stopped. This post may help http://146.6.145.114/forum/viewtopic.php?t=12193. Hope some advice may be given by other experts about questions on converge...