[Wien] Experimental vs theoretical lattice parameters

[Md. Fhokrul Islam]

Dear Wien2k users,


      I have been trying to figure out how much difference does it make if I calculate bandstructure

of Sb2Te3 with experimental and optimized lattice parameters. I have optimized both c/a and internal

coordinates but the band gap for optimized structure is only about 13 meV whereas with experimental

lattice constants it is about 0.2 eV. I was expecting some difference but this is more than an order of

magnitude smaller. I am wondering if anyone else has faced this issue.



Regards,

Fhokrul
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161004/693d3411/attachment.html>