[QE-users] Proper setup for organometalic system ....

Hi alll I was up to now working with fully organic system - so I handled then with fixed occupany ... I was working with: OCCUAPTIONS: fixed I need to work now with organometalic systems - they contain group like e.g. Fe O6 (iron coordinated by 6 oxygen + organic parts) ... I belive it is

Re: [QE-users] Proper setup for organometalic system ....

Dear Michal open-shell metal complexes usually show instabilities in scf cycles. This may be generally due to jumps between almost equivalent or degenerate electronic states, but also to the strongly correlated nature of d electrons weakly coupled with the ligand electronic states (a typ