[Pw_forum] EFG calculation with GIPAW psudopotentials

[Davide Ceresoli]

Dear Arles,
     it is definitely possible. Beware that in GIPAW-4.3.1 there is
a bug with USPP and EFG. I strongly advise to use norm-conserving
pseudos and to switch off symmetry in the SCF calculation (nosym=.true.).
These problems have been solved in the current SVN version of GIPAW.

Best wishes,
     Davide



On 12/13/2012 04:52 PM, Arles V. Gil Rebaza wrote:
> Dear QE users
>
> Is possible calculate the Electric Field Gradient (EFG) in metallic compounds
> (specifically with Fe atoms) using gipaw.x code and GIPAW pseudopotentials.??
> In QE distribution are some examples to calculate the EFG in molecules. This
> procedures is similar for metallic compounds or there is a different way to
> calculated it.
>
> Best
>
> PhD std. Arles V. Gil Rebaza
> IFLP - Argentina