Please be more specific. What is the number did you get? I am not assuming you have 8 valence electrons. Check your scf or nscf output to see number of electrons.
DL On Mon, Oct 2, 2017 at 12:53 PM, Nga Do <[email protected]> wrote: > Dear Duy Le, > > I would like to check the values of the DOS file right or not, so I > calculate the total valence electron. > I do a Integral from the Fermi level to minus infinite. Total valence > electrons in ZnO are 8. > But the obtained result is not equal 8. It is always larger than 8. > please give me some advices for this. > > Best regards, > Nga > > > On Mon, Oct 2, 2017 at 9:16 PM, Duy Le <[email protected]> wrote: > >> I don't see any problem with the plot. >> That was the effect of broadening. Check keywords: nguass and degauss >> >> On Mon, Oct 2, 2017 at 2:51 AM, Nga Do <[email protected]> wrote: >> >>> 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 <+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 <+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
