[Wien] orientation sensitive ELNES

[Dimitris Kechrakos]

Dear Prof Blaha

thank you for your reply.
I have checked both methods and indeed
they produce identical (within 1E-5 to 1E-4) data for the unbroadened 
spectrum (case.elnes).

Dimitris




Peter Blaha wrote:
> 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
>>     
>
>   


-- 
----------------------------------------------------------

Dr Dimitris Kechrakos
Institute of Materials Science  
National Center of Scientific Research "Demokritos"
153 10 - Agia Paraskevi
Athens, GR
tel:  +30-210-650 3335 
fax:  +30-210-653 3872
email: dkehrakos at ims.demokritos.gr, physengin at gmail.com