[Pw_forum] Calculation of Mössbauer Isomer shift

[Davide Ceresoli]

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