[Pw_forum] Calculation of Mössbauer Isomer shift
Hidembergue Ordozgoith da Frota
hfrota at ufam.edu.br
Tue Dec 16 12:16:18 CET 2014
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').
> 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
>> using Quantum Espresso?
>> H. O. Frota
>> Federal University of Amazonas - Brazil
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