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Re: [abinit-forum] Geometry Optimization of FCC Ni

From: Gian-Marco Rignanese <rignanese@pcpm.ucl.ac.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] Geometry Optimization of FCC Ni
Date: Wed, 12 Apr 2006 13:27:59 +0200

Dear Abram,

To continue on Xavier reply, I indeed calculated FCC Ni a while ago. The parameters that I used are:

ngkpt 16 16 16
tsmear 0.003 or 0.001
occopt 7
ecut 60

I got a cell parameter a 6.35 a.u. (that is 5% difference with respect to the experimental value). That is not perfect but quite reasonable...

Best regards,

Gian-Marco.

Geometry Optimization of FCC Ni, avanderg, 04/12/2006
- Re: [abinit-forum] Geometry Optimization of FCC Ni, Xavier Gonze, 04/12/2006
  - Re: [abinit-forum] Geometry Optimization of FCC Ni, Gian-Marco Rignanese, 04/12/2006