[Pw_forum] A Question about ILDOS on different planes

[pari shok]

Dear Gabriel,
Thank you very much for your answer.
The original problem that I need to solve is getting the local density of
states on different planes of the structure. As you know, QE calculates
3D-DOS of the structure and I need to convert it to quasi-2D-DOS, somehow.
This is what is done by "Takahiro Yamasaki et al.", in "Geometric and
electronic structures of SiO2/Si(001)… interfaces"; they divided the unit
cell into 1.0 a.u. (50.529 Å) thick slices parallel to the interface, and
specify each slice as a local region, and then define a local density of
states for each region.
I need to do the same thing for my structure, and I was wondering if (and
how)I can get it with QE.
I know ILDOS is the integration in a range of energy.
What I wanted to do was finding ILDOS on planes (I don't know how) for a
very small fraction of energy each time to get them all in a wide range of
energies to have a rough estimate of LDOS on the parallel planes.
My structure is hexagonal with vacuum in z direction. I got all the x0(i)=0
(I thought I didn't need to change the origin given by x0(i), while I change
e3) and iflag=2.
I need to get 2D-DOS for further calculation, thus I don't need to
visualize, just the data.
A couple of months ago, I thought that I might have got LDOS on planes by
summing the partial projected DOS of all atoms at the interface (which I
guess it was silly).
If you (or anybody) could give me hints, I would really appreciate.
Yours
P Shock
PhD candidate UMD
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