[Wien] orientation sensitive ELNES

[Peter Blaha]

You should do the actaul calculations with the full symmetry, i.e.:
create a struct file with just the identity and run x kgen
copy back the original struct file and run   x lapw1, .....

With the new qtl program, this might not be necessary anymore, but I don't
know the details and you should crosscheck with both methods.

Dimitris Kechrakos schrieb:
> Dear Wien2K users
> In order to obtain the orientation sensitive ELNES,the UG (pg 126) recommends touse a “full k-mesh”, 
i.e. run kgen with only the identity operation in case.struct.
Following the completion of a SCF calculation with a "reduced" (within the IBZ) k-mesh,I tried the following :
(1) edit case.struct and deleted all symmetry operations except the unit one, so the bottom of file looks like this :1 NUMBER OF SYMMETRY OPERATIONS1 0 0 0.000000000 1 0 
0.000000000 0 1 0.000000001

(2) x kgen # to get the "full" k-mesh

(3) x lapw1 -d(4) x lapw1 # to get the new Vtot(5) x lapw2 -qtl(6) x telnes2
> BUTas soon as step-4 was attempted I got the message: ROTDEF - Error.
> What is it that I am missing in the above steps ?
> Any help is appreciated.
> Dimitris
> 
> 
> 
> -- ----------------------------------------------------------
> Dr Dimitris KechrakosInstitute of Materials Science  National Center of Scientific Research "Demokritos"153 10 - Agia ParaskeviAthens, GRtel:  +30-210-650 3335 fax:  +30-210-653 3872email: dkehrakos at ims.demokritos.gr, physengin at gmail.com
> _______________________________________________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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