[DFTB-Plus-User] plotting DOS and BAND with fermi energy
孙萍萍
pps265616 at 126.com
Tue Mar 25 07:59:42 CET 2014
Dear DFTB user,
I have tried to follow the DOS and Band calculation example for TiO2 on the dftb+ website,
I used exactly the same input file but different coordinate for the supercell, use "dp_dos" (from dp_tool) to convert
the format and to plot band structure and DOS structure. By the way, the calculation was convergenced well.
In this way, I found the trend of DOS curve is similar as shown on website, however, the trend of Band curve
is very different from the picture shown on website, the VBM (valence band maximum) amd CBM (conductor band minmum)
of my result are all below of zero,and the fermi level is very close to the VBM, while
in the website stucture, VBM and CBM are distributed on both sides of zero point.
I am wondering,
1. does anyone know how to fix this problem?
2. In the DOS and Band sturctures,I need to mark the fermi energy, so where are fermi levels in DOS and Band pictures,
are they at the coordinate zero point or elsewhere, which have to be marked manually?
3. Did "dp_dos" and "dp_bands" can automiclly tune fermi level to coordinate zero point?
Thank you in advance for your comments!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20140325/6fd0b99c/attachment.htm>
More information about the DFTB-Plus-User
mailing list