[Pw_forum] metallic or not

Sergey Lisenkov proffess at yandex.ru
Tue Apr 18 15:33:50 CEST 2006

 Dear all,

  I have a problem. I am stdying the silicon clathrates. One of them has became metallic after full relaxation using pwscf (2.1.5 version). It is well known that silicon clathrates have band gap wider than tetrahedral silicon.

 What can be the problem?


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