Bad energy conservation is often caused by too large a time step. Please try reducing it. 1fs is very aggressive for a system containing hydrogen without constrained bonds.
Also tightening the kspace convergence might help.
Axel
Bad energy conservation is often caused by too large a time step. Please try reducing it. 1fs is very aggressive for a system containing hydrogen without constrained bonds.
Also tightening the kspace convergence might help.
Axel