Hi there, The master output file, case.scf, does have the band gap for insulating system in each SCF cycle, so the last one you get by, for example,
grep ':GAP' case.scf is the band gap you will need. But be careful that if the k-mesh used in SCF does not contain the k-vector(s) at which a real gap occurs, the band gap you get from case.scf will be actually larger than the real one. It happens very often that the SCF calculation uses a shifted k-mesh, that is, the Gamma point (k=(0,0,0)) is not included, then it will certain miss the gap at the Gamma point. It is probably a good practice to get the band gap from a DOS calculation with a fine and non-shifted k-mesh. In that case, you can get the gap from case.scf2(up) after the DOS calculation. Hong On 02/01/2012 01:34 PM, sufyan wrote: > Dears developers and users, > May i kindly ask : does Wien2k give the value of the band gap > as numerical result in the output files or no? > Thank you for helps. > Sincerely, > sufyan Naji > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120201/fab7d6ae/attachment.htm>
