UT theoretical chemistry code forum

Thank you, I ultimately had good results using: IOPT = 7 MAXMOVE = 0.200000 TIMESTEP = 0.100000 FALPHA = 0.800000 FTIMEDEC = 0.500000 FTIMEINC = 1.100000 For whom it may be useful, here is a python script to make a movie of neb-images as they converge using the XDATCAR (v5) files. The combined XDATC...

Thank you very much for your quick reply, this was indeed the problem. May I further ask about some advice to improve convergence? In my tests in found quick-min to be the only reliable optimizer, however it takes about 70 steps to get to forces below 0.05 eV/Ang. The graph shows an optimization usi...

Thank you for putting so much work on effort into VTS. I'm testing VTS for diffusion of hydrogen into an oxygen vacancy. In my tests I got convergence using VASP's ibrion=1 without the VTS patch. However using a VTS patched version results in a 'outwards' movement of the hydrogen in image 01 and 04 ...