[Pw_forum] EFG calculation with GIPAW psudopotentials

[Davide Ceresoli]

http://qe-forge.org/gf/project/qe-gipaw/scmsvn/?action=AccessInfo

On 12/14/2012 02:11 AM, Arles V. Gil Rebaza wrote:
> Dear Davide, thanks a lot for your answer. So, i have another question,
> Where I can download the SVN version of GIPAW.?
>
> Thank again
>
> PhD std. Arles V. Gil Rebaza
> IFLP - Argentina
>
> 2012/12/13 Davide Ceresoli <davide.ceresoli at istm.cnr.it
> <mailto:davide.ceresoli at istm.cnr.it>>
>
>     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
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>
>
> --
> ###--------->   Arles V.   <---------###

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
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