[Wien] Charged cell

[Kamil Klier]

Dear Prof. Blaha,

In your below cited reply to a Wien2k user's question about mBJ in  
charged cells, you indicated no problem as exemplified on Al in Si  
supercell.

Would you be able to recall how the cell was charged? Removing one  
electron in case.in2 and compensating by background charge -1.0 in  
case.inm, or the other way round: adding one electron in case.in2 and  
compensating by +1.0 in case.inm?

Thanks ahead,

Kamil Klier


Peter Blaha Fri, 15 Apr 2011 13:33:30 +0200

I cannot verify your problem.

I've created a small Si supercell with one Al atom and charged it.

mBJ runs smoothly also for charged cells, there is (to my knowledge) no
limitation..

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