On Thursday 03 November 2005 04:49, #TAO JUNGUANG# wrote: > I am simulating the band structure of TiO2, at first ,I use nscf to > calculate the band structure of TiO2 ,and got the band gap of 3.3eV > ,which is very close to the experiment value.
and this is very strange: calculated gaps in DFT are typically 20 to 50% smaller than experimental gaps > But as the following, I use the input file like this to calculate > the DOS, > &inputpp > outdir='/home/tao/NEW_TiO2/band/new/test/' > prefix='TiO2' > fildos='TiO2.dos' > Emin=3.0, Emax=25.0, DeltaE=0.1 > > / > And my dos figure show that the band gap is about 2eV. if you did not specify a broadening, or tetrahedra, in the input data file, the value of DeltaE (0.1 eV) is used as broadening. This should be printed in the output. P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
