[Wien] Unitary transformation for projected density of states
Leonardo Pisani
pisani at itp.uni-frankfurt.de
Thu Nov 13 14:06:47 CET 2003
Dear Wien Users,
I am trying to calculate DOS projected on a particular basis of a certain
l-subshell (l=2,d) which is different from the basis used in the scf
calculation.
Namely I want to calculate the DOS in a local (atomic site) reference frame
that is rotate rispect to one dictated by the point group symmetry.
This is in principle possible using the density matrix spectral decomposition
for the considered atom. This matrix is to be transformed according to the
required basis by a unitary transformation which is provided by the files
$WIENROOT/SRC_templates/case.cf_*
My question is:
Is there anyone who can explain the format and the structure of these files?
For example
$WIENROOT/SRC_templates/case.cf_d_eg_t2g ?
Thank you in advance for your attention.
Looking forward to hearing from you,
Best Regards,
Leonardo Pisani.
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