[Wien] Fwd: Thank you Tran two more query for DOSS and band

[tran at theochem.tuwien.ac.at]

>When I have a single unit (smallest with 4 atom) cell then I know for which
>orbital I have to plot DOSS. But in case of very large system having more
>than 20 atoms (these may be inequivalent) it is not possible to plot DOSS
>for all atoms. So we need to identify the positions/number of atoms that
>contributes in max to the material properties/calculation.
>In my case I have 43 inequivalent atoms and now want to find for which atom
>I should plot the DOSS. I have read somewhere that these atoms are mentions
>in the last steps of case.outputnn file. In the present file that I sent you
>I was looking in between the line number 7217 to 7244. But I am not finding
>the number of atoms contributing into calculation as there must be a Mg
>(doped atom) and I did not find there.
>So please tell me from my case.outputnn (please correct it file is
>different) and then suggest from that file that how to identify the number
>of inequivalent atoms with position (like Al1 or Al2 or Cu 1 or Cu2 .....)
>participation in calculation in maximum.

You can have a clue by looking at the partial charges for atoms
1, 2, etc. (:QTL001, :QTL002, etc.) in case.scf. The ordering of
the atoms is in case.struct.
Usually, I plot the DOS by using my own script which reads the files
case.dos1ev, case.dos2ev, etc. such that I can easily manipulate the DOS
like adding together the DOS from the same kind of atoms.

>2. In the present case the compound is semiconductor with band gap of around
>1.98eV but, if I enlarge the band structure (*.bands.agr that I sent you) at
>FER level I found that few bands are crossing the FER by an amount of 0.02.
>Please see the band structure around Fermi level.
>    Is, the crossing the Fermi level by bands with this less scale, this
>sign of any error or we can neglect this?

This 0.02 eV is probably due to the fact that the fundamental band gap
is caught by your k-path for band structure plotting, but not by
the k-mesh used for the SCF calculation. Anyway, 0.02 eV is very small.