[Wien] Values of LM coefficients

[L. D. Marks]

Digging through the archives, I saw a reference to sum.f
in SRC_lapw5 which gives the information I was looking for.

FYI, some more single-precision code inaccuracies (lapw0 and
lapw1 might be important), these for the cubic harmonics.
Via a grep (I changed those in lapw5 myself) for 4,4 which
is one of the culprits:

SRC_aim/sum.f:      c_kub(4,4)=.5*SQRT(5.d0/3.d0)
SRC_aim/sumd.f:      c_kub(4,4)=.5*SQRT(5.d0/3.d0)
SRC_aim/sumdd.f:      c_kub(4,4)=.5*SQRT(5.d0/3.d0)
SRC_lapw0/multsu.f:  c_kub(4,4)=.5*SQRT(5.d0/3.d0)
SRC_lapw1/cbcomb.f:      c_kub(4,4)=.5*SQRT(5.d0/3.d0)
SRC_lapw3/sumlm.f:  c_kub(4,4)=.5d0*SQRT(5.d0/3.d0)
SRC_lapw5/sum.f:      c_kub(4,4)=.5D0*SQRT(5.d0/3.d0)
SRC_lapw5/sum.f_lm10:      c_kub(4,4)=.5*SQRT(5.d0/3.d0)

On Wed, 12 Nov 2003, Peter Blaha wrote:

> > 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
> --------------------------------------------------------------------------
> 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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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:ldm at risc4.numis.northwestern.edu
http://www.numis.northwestern.edu
Nanocrystallography Workshop, http://ncem.lbl.gov/workshop.htm
-----------------------------------------------