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Tue May 11 17:31:48 CEST 2010


for the highest occupied and lowest occupied level which means a zero gap.
I played with the number a kpoints a finally got a band gap of 0.57 which
is not null.
The scf convergence looks good.
I'm not (yet) an expert in DFT calculation so may did something wrong or
misunderstood something here.
So, I wonder if someone has already successfully performed such
calculation.
I have attached my input file.
Thanks in advance,

                                Eric.

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Dr. Éric Germaneau

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Dr. Éric Germaneau

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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