[Wien] Possible bugs in Bandstructure

[Michael Gurnett]

I wsa doing some bandstructure calculations, an seem to have come up against som strange behaviour. Firstly, In the SBZ of the 1x1 unit cell for Si(111) moving in the K direction and moving outside the first Brillouin zone one would expect that that the path should include the points Gamma->K->M->K->Gamma. However, based on the bandstructure shown, one get as a result Gamma->K->Gamma->K. Secondly, for the 3x1 reconstruction, I found that depending on the path taken results at a given symmetry point may differ e.g at the symmetry point c I found that a difference of -0.27 eV was obtained in one direction compared to the other direction, and that several states were missing. Is this a known problem?

Thanks
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Michael Gurnett
Dept. of Physics,
Inst. of Engineering Sciences, Physics and Mathematics,
Karlstad University,
S-651 88 Karlstad, SWEDEN
Tel. +46 54 700 2175, Fax. +46 54 700 1829,
Mobile phone +46 70 590 6495
E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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