[Wien] band structure
Mary White
us.white at yahoo.com
Fri Apr 13 16:27:50 CEST 2007
Dear users,
I have some problems when I calculate the energy band. The space group is 152_P3121,which is hexagonal cell.
The scf is OK. But the band in some special k-points that is in a small range is abnormal. Almost enery bands in the same range have very low values,which are much lower than the energy of nearby k-points. There is something wrong with it. But I don't know why. Whether it is concerned with the E-parameter in case.in1.If any one know,please help me.
Any comments will be appreciated. Thank you in advance.
Mary White
---------------------------------
Ahhh...imagining that irresistible "new car" smell?
Check outnew cars at Yahoo! Autos.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070413/0420dad0/attachment.html
More information about the Wien
mailing list