[Pw_forum] Calculation of Mössbauer Isomer shift

[Hidembergue Ordozgoith da Frota]

Davide,

Thank you very much for your attention.

H. O. Frota

Federal University of Amazonas - Brazil



On Tue, Dec 16, 2014 at 7:07 AM, Davide Ceresoli <
davide.ceresoli at istm.cnr.it> wrote:
>
> It's implemented in GIPAW (job='mossbauer'). Then you will need
> EFGs (job='efg') and maybe hyperfine Fermi contact (job='hyperfine').
>
> HTH.
>
> Best,
>     Davide
>
>
>
> On 12/15/2014 11:48 PM, Hidembergue Ordozgoith da Frota wrote:
>
>> Can anyone tell me if it is possible to calculate the Mössbauer isomer
>> shift
>> using Quantum Espresso?
>>
>> H. O. Frota
>> Federal University of Amazonas - Brazil
>>
>
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