[Pw_forum] Problems with integrated charge for a large supercell relaxation

[Paolo Giannozzi]

On Nov 21, 2008, at 22:02 , JR Schmidt wrote:

> Even at the geometry where the optimization failed, I took that  
> geometry
> and did and SCF calculation  with extra bands.  The band gap (at that
> geometry ) is 3.1 Ry

at convergence. There is no guarantee that the system will be an
insulator at the beginning of self-consistency

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222