[Pw_forum] RELAX: problem in finding the lowest energy structure
z.nrbsh at gmail.com
Fri Jul 1 17:43:30 CEST 2016
I would like to study the interaction between 2 organic molecules, contain
O, H and C atoms.
As the first step I relaxed the structure. My problem is that after
finishing the run it couldn't find the lowest energy structure.
And I could find some new structures, by hand, with a lower energies.
The energy difference (about 0.1 eV) is strongly higher than the accuracy
of my calculations and also the structures are very different.
in my calculations the vacuum is large enough and the force convergence is
My question is how can I find the lowest energy structure?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users