[Pw_forum] Question about charged supercell

[Mahmoud Payami Shabestari]

Dear Paolo,



 >it doesn't matter whether there is overlap or not. In DFT >orbitals
 >are filled in order of increasing energy. 


That's ok. Now, suppose we have two bunches of orbitals corresponding to two 
well separated molecules, "A" and "B". "A" contains, say, 8 electrons and 
"B" contains 14 electrons. The HOMO of "B" is higher than the LUMO of "A". 
Then you mean that the code fills some unoccupied levels of "A" to make an 
artificial charged fragments?


mahmoud

  


 

 

 P.
 
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
 
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