RESCU+ constrained relaxatoin

shwhyshwhy

In RESCU+, we use something likerlx = Relax.from_totalenergy(calc, fixatoms=[1,2,3,4,5]) to fix certain atoms. Could we fix certain axis as well? For example, if I only want to fix the c direction for [1,2,3,4,5], what should I do?

Thank you so much for your help!

vincentm

The Relax module doesn't reproduce the full ASE function interface. If you need to fix certain atoms and axis, I would suggest creating a Rescuplus ASE calculator and use their relaxation engine directly.

shwhyshwhy

Dear vincentm

Thank you so much! It makes sense to me now. I can see there are lots of constraint settings in ASE now. I will try them out! Thanks!