Dear Manu, I am using GGA in the scheme of Perdew-Burke-Ernzerhof and ultrasoft pseudopotential with the value for cut-off energy 40 Ry for all my calculations.
Dear Duy, Here is the plot. Please take a look. Best regards, Nga On Mon, Oct 2, 2017 at 2:47 AM, Duy Le <[email protected]> wrote: > 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 <[email protected]> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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
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