Dear all
I am doing GGA calculation for ABO3 perovskite with cubic structure
(SrVO3). After using the qtl program, I am able to calculate PDOS for
dxy,dyz,dxz, dz2 and dx2-y2 separately. However, the calculated dxy, dyz
and dxz PDOS are non-generate (do not overlap). I understand that due to
We are using a k-mesh consisting of points only in the irreducible part
of the BZ (IBZ). Therefore this set of k-points does not contain the
full cubic symmetry, but a symmetrization is necessary.
This is done automatically in lapw2, and thus you should use x lapw2
-qtl to produce the
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