My Community

Hi guys,

I wonder if anybody knows how to put constraints to bond lengths while running bulk calculations (not MD) with VASP? For example, if I want to set up a bond length limit (e.g., less than 1.7Å) for two specific atoms in the POSCAR files, how can I do that?

Thanks in advance!

Cheers
Andrea

Hi Andrea,

you need to use external software for that purpose. It's _not_ native VASP stuff.
Check here: http://www.vasp.at/index.php/resources

There is also software called GADGET by Tomas Bucko, which helps a lot for structure optimsation and other related problems. But I don't know, which stage the software is.

Cheers,

alex

you could use ASE from DTU, but it requires a lot of python.

https://wiki.fysik.dtu.dk/ase/ase/constraints.html