[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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