[Wien] Reg: TELNES3 in Wien2k 12.1

[devendranegi at jncasr.ac.in]

> 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 ???



Sorry for this. I included -so switch also while running the scf. Still I was getting the following error. Can you please help me.

TELNES3 - Error
0.000u 0.001s 0:00.00 0.0%	0+0k 0+8io 0pf+0w


Thank you,
Negi





----- Original Message -----
From: devendranegi at jncasr.ac.in
To: wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, March 12, 2013 11:53:20 PM
Subject: Reg: TELNES3 in Wien2k 12.1

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