[Wien] Checking L,M Basis for new Local Rotation Matrix

[Peter Blaha]

Check the clmval file.

The coefficients of "wrong" LMs should be zero (but they would not be zero if you use only
one member of a general k-point).

David Tompsett schrieb:
> Dear All,
> I have changed the local rotation matrix for an atom in my system from the default found by program SYMMETRY. I have determined what I think the new L,M basis should be according to the prescription in reference Kara and Kurki-Suonio 81.
> In the UG it says "Perform a run of LAPW1 and LAPW2 using the GAMMA-point only (or a complete star ofanother k point). In such a case, “wrong“ LM combinations must vanish."I want to check my new basis by this method. In what sense would the wrong LM vanish? Which output file would I look at?
> Thank you for any help,David.
> -- David A. TompsettQuantum Matter GroupCavendish LaboratoryJ. J. Thomson AvenueCambridge CB3 0HEU.K.Tel: +44 7907 566351 (mobile)Fax: +44 1223 768140http://www-qm.phy.cam.ac.uk/
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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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