[Wien] Query Regarding f-Orbital Density Matrix Representation in DFT+U Calculations

[Roopam Pandey]

Dear All,

I am working on PrAlGe, which crystallizes in a body-centered tetragonal
structure. I intend to perform DFT+U calculations to explore possible local
and global energy minima by  manipulating case.dmatup/dn files to
initialize different occupations of the Pr 4f states.

While I understand that, for f orbitals, these files contain a 7 × 7
complex density matrix, I am unsure about the ordering of the basis
functions. Specifically:

1. I would like to know whether the rows and columns correspond directly to
the spherical harmonic basis |(l,m)>, i.e., ((3,-3), (3,-2), ..., (3,3)),
or whether they are expressed in terms of real-spherical harmonic such as
(f_{xyz}), (f_{z^3}), etc. If yes for real-sphercial harmonics, what will
be the order of the f-orbitals?

2. Additionally, is there a way to have the code write the case.dmatup/dn files
explicitly in the (Y_{lm}) (spherical harmonic) basis instead of the
default representation?

I would greatly appreciate any clarification or suggestions.







*Thanks & Regards**,*
*Roopam Pandey*










*"A fool thinks himself to be wise, but a wise man knows himself to be a
fool"*
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