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.
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