[Wien] Reg: TELNES3 in Wien2k 12.1

[Gavin Abo]

Are you using the fixes described in the post:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017979.html

On 3/12/2013 12:23 PM, devendranegi at jncasr.ac.in wrote:
> Dear users,
>
>       I have the following two queries in using Wien2k 12.1.
>
> 1)I was trying to calculate ELNES spectra for a spin-polarized system of bulk Fe. I am facing problem in executing 'x telnes3 -up/dn'
>    I initialised the calculations with spin-polarization and then ran runsp_lapw. Then included spin-orbit initialization and ran runsp_lapw once again. Then I created case.innes and ran the following.
>     
>           x lapw2 -qtl -up/dn
>           x qtl -telnes -up/dn
>
> After this, when I executed, 'x telnes3 -up', I was getting 'TELNES3 - Error' and unable to resolve this. I was able to calculate ELNES for a non spin-polarized system without any error. Can anyone please help me with this?
>       
>
>
> 2)I am not able to understand the format of 'case.cdos' file. It has following columns.
>     energy, 00_1-1, 00_10, 00_11, 1-1_10, 1-1_11, 10_11, 00_2-2, 00_2-1,00_20, 00_21, 00_22, 22_2-2, 22_21, 22_20, 21_2-1, 21_20.
>
> But each row has 32 numbers whereas there are only 16 cross-dos terms. Can anyone please explain the meaning of this format?
>
>
>
>
>
> Thanks in advance,
> Devendra Negi,
> JNCASR,
> Bangalore,
> INDIA