[Wien] symmetry in wannier
ding
dingmingcui at qq.com
Wed May 22 04:41:44 CEST 2013
Dear Wannier users,
How to apply symmetry protection in Wannier 90 code? The unit cell is LaFeAsO, the space group is 129_P4/nmm, and one unit cell contains two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve tight binding Hamiltionian. But I found that the chemical potentials of the five 3d orbitals from the two equivalent Fe atoms is different. For example, the chemical potential of the dxy orbital from one Fe atom is different from that of the orther Fe atom. Can anyone give some suggetions?
Thanks a lot !
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130522/449e020d/attachment.htm>
More information about the Wien
mailing list