[Pw_forum] Calculation of Mössbauer Isomer shift

Davide Ceresoli davide.ceresoli at istm.cnr.it
Tue Dec 16 12:07:01 CET 2014

It's implemented in GIPAW (job='mossbauer'). Then you will need
EFGs (job='efg') and maybe hyperfine Fermi contact (job='hyperfine').



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

More information about the users mailing list