[Wien] orientation sensitive ELNES

[Dimitris Kechrakos]

Dear Wien2K users

In order to obtain the orientation sensitive ELNES,
the UG (pg 126) recommends to
use 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 OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
(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

BUT
as 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 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