[Wien] isomer shift

[Ricardo Faccio]

at the case.scf file
In case of having doubts:
grep :RTO case.scf
Regards
Ricardo
>
> I know, the problem is that using analysi I'm not finding the ROTxxx.
> Where do I find the ROTxxxx?
>
>
>
>>
>>> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
>>
>> As this equation shows:
>>
>>>> IS=alpha(rho(Fe) - rho(Fe_reference).
>>>> rho(): stands for the density at the nucleus
>>
>> the isomer shift is a difference. Hence, you cannot find it directly in
>> the output. You need two calculations (two materials). The density at
>> the nucleus is given by :RTOxxx.
>>
>> Stefaan
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>>
>
>
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-- 
-------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de Física
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 924 98 59
         598 2 929 06 48
  Fax:   598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm