The total DOS is per unit cell.
The partial, lm decomposed DOS is per single atom (and you have to
multiply it by MULT to get it per unit cell). Please read the TETRA
section of the UG.
Jian-Xin Zhu schrieb:
Dear Prof. Blaha and wien2k users,
Recently I did an electronic structure
Dear Prof. Blaha,
I did read the TETRA section of the UG. I still need to understand
better.
Here I send you the input parameter file for density of states for
UFe5As3. The structure file is also attached.
The calculation is done with the spin-polarized and spin-orbit
coupling. Since
The UG says:
Please note: The total DOS is equal to the sum over the atoms of the
total-atomic DOS (inside spheres) and the interstitial-DOS. (Thus in the
total-atomic DOS the ?multiplicity? of an atom is considered). On the
other hand, in the partial (lm-like) DOS the multiplicity is not
Dear Prof. Blaha and wien2k users,
Recently I did an electronic structure calculation for UFe5As3 in a
ferromagnetic state.
Although the chemical formula is UFe5As3 involving 9 atoms, the unit
cell for the calculation contains
2 U atoms, 10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total.
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