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

[Michal Husak]

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 still an insulator, but the fixed occupancy lead to 
non-converging SCF (oscillating between 2 states) ...

Can anybody tell me what everything do i need to change in the setup 
to handle organometalic compounds ?

Is simple following modification everything I need to do ?:

OCCUAPTIONS: smearing

Michal Husak
UCT Prague ...