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Re: [abinit-forum] EFG calculation using abinit


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  • From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] EFG calculation using abinit
  • Date: Sat, 2 Jun 2007 10:34:05 +0200


On 02 Jun 2007, at 03:57, jzhu32@uwo.ca wrote:

Dear abinit user,

I am trying to calculation the electric field gradient (EFG) of certain atom, eg. Zr, in some metal phosphates. Does anyone have any experience? If so, could you please teach me how to set the input file and where to find the calculated EFG in the output file? Thank you very much.

Peter


Dear Peter,

EFG calculations have been coded by Joe Zwanziger recently. It will appear in v5.4 ...
Wait for the production version (v5.4.3), likely within two months.

Regards,
Xavier



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