Dear All
how can I make make NULL or delete the stress on all atoms after a run and have a structure without any stress for the next Run?
Is there any command for doing this?
Best Regrads
Dear All
how can I make make NULL or delete the stress on all atoms after a run and have a structure without any stress for the next Run?
You need to relax the structure to its potential energy minimum.
Whether you can reach that with a simple minimization or you need a
more elaborate protocol depends on the specifics of your system.
Axel