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 ...
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