[Wien] temperature influence on EFGs calculations

[Rocquefelte]

Which temperature effect do you want to consider?
Indeed, the effect of temperature on the atomic structure is usually the 
more important one for EFGs...
Thus one way to consider the temperature effect on these properties is 
simply to consider different atomic structures refined for different 
temperatures (volume expansion...).

Best Regards

Xavier



Le 7/17/2013 9:44 AM, abdel Mar.. a écrit :
> Dear Wien2k users
>
> is there a way to include the temperature effetc in the calculation of 
> the Mossbauer parameters ( EFGs, RTO).
>
> may be with in case.in2?: with switching to  TEMP with a fixed value?
> TEMP 0000 (GAUSS, ROOT, TEMP, TETRA, ALL eval)
>
> Best regards
>
> A
>
>
>
>
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