[QE-users] Calculation of dielectric function of CdO

Dear QE users, I'm trying the repeat the calculation of dielectric function for CdO nanosheet using epsilon.x , but I'm able to get the result. In epsr.dat file I'm getting very high value. Input and output files are attached. Please consider. ‌ eps_0_scf.in Description: Binary data CdO_0

Re: [QE-users] Band Structure and DOS contradiction

Dear Dr. Giovanni, Thank you very much for your response. Google drive link below contains the images of structure, Bandstructure and DOS, as well as the input scripts. The system is a 5*5 graphene cell with single Sulfur dopant. https://drive.google.com/open?id=11Q7xfMGCHJDUlPK0amTnWO-y4R70ZQWj

[QE-users] ELF results not smooth

Hi all, I have get electron localization function (ELF) and plot the result using VESTA. It looks strange beause the ELF scatters instead of smooth isosurfaces. Attached is my pp.x input and the plot. I test both ultrasoft and norm-conserving pseudopotentials in the scf run but the results are a

Re: [QE-users] ELF results not smooth

It might be the same problem described (and fixed) here: https://gitlab.com/QEF/q-e/issues/34 Paolo On Fri, May 18, 2018 at 5:28 AM, yyyu200 wrote: > Hi all, > I have get electron localization function (ELF) and plot the result using > VESTA. It looks strange beause the ELF scatters instead of