[Wien] Values of LM coefficients

[Peter Blaha]

> Are the specific values of the LM coefficients (not the LM
> values, the magnitude and sign of the multipliers) in any
> of the readable files or are they buried in an unformatted
> file?
I'm not sure what exactly you want to know. Anyhow let's try:

rho(r) = sum(LM)    c_LM(r) K_LM(r-hat)

The LM list is input and given in case.in2(c)

The c_LM(r) coefficients are listed in case.clmsum (or case.clmval) (on the
radial mesh ( r_i = r_0 *exp(dx i-1) ) for each atom and LM.

The K_LM are "lattice harmonics". They are in general real spherical harmonics
(and for the "cubic" cases they are more complicated linear combinations
and "hardcoded" in the code.)

Does this answer your question ?
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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