[Wien] Reg: TELNES3 in Wien2k 12.1

[Peter Blaha]

> 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?

You did a SO calculation ???  runsp -so; what about -so in the lines above ???

>
> 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?

Without checking details, my guess is these are complex numbers, so real+imag. part ....

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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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