[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!
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