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
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