Please post a plot, instead of data file. Thanks Duy Le University of Central Florida
On Sun, Oct 1, 2017 at 1:09 AM, Nga Do <dong...@gmail.com> wrote: > > Dear QE users, > > I am a new QE user and trying to calculate the electron concentration of > pure ZnO and some different kind of defects in same system from DOS file. > But the problem is I am not sure that the DOS file that I calculated is > right. > Please give me some advices and suggestions !!! > > These are my following steps to calculate DOS ( the attached files below) > 1) scf calculation > 2) none scf calculation > 3) calculate DOS. When I plot the DOS I did shift the Fermi level (9.5021 > eV) (I take it from scf.out file ) to zero ( "F_zno_1.dos" file. ) . > > Mesh of k-points in scf calculation is 4x4x3. Firstly, I keep the same > mesh of k-points for the n-scf calculation. > I set "occupations = 'fixed'" to find the gap first, and then set > "occupations = 'tetrahedra' to the DOS step. > But when I checked the DOS file, I found that there were still states > between highest occupied ( 8.8056 eV) and lowest unoccupied level (9.6268 > eV). > I plot the DOS and can see where is the gap, but why there are states in > the gap ?! > I timed double the mesh of k-points for n-scf calculation 8x8x6 and the > results did not change much. I think the gap from the Fermi level to the > bottom of Conduction band should not have any states in it. > Please check my calculations and give me some advices about this issue!? > Here is the link to attached files, please take a look: > https://drive.google.com/open?id=0BwnHIyCcZ3jbb0c4eDBXZldOc1E > > Best regards, > Nga > > -- > Nga Do > Ho Chi Minh City Institute of Physics > Third floor, Building 1, Mac Dinh Chi street, Ben Nghe Ward, District 1, > Ho Chi Minh City, Vietnam > website: www.vast.ac.vn > Mobile: +84 938 672 414 <+84%2093%20867%2024%2014> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
