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acell parameter and magnetisation of Nickel


Chronological Thread 
  • From: homegchiche@yahoo.fr
  • To: forum@abinit.org
  • Subject: acell parameter and magnetisation of Nickel
  • Date: Wed, 4 Jun 2003 10:32:02 +0200

dear users of Abinit,
Actualy I'm trying to studies the physicals properties of nickel using abinit
code with LDA pseudopotential generated with the FHI98. the result of my
calculation for the acell is 6.36 a.u experimental is 6.65 a.u the precison
is 4% wicth not tolerable!! and 0.52U.B, the experimental is 0.60 U.B.
If any one can help me in pseudopotential ( the cut-off radius for s, p, d
and the radius of core correction to use to generate the pseudopotential) and
also what orbital we take as local?
Thanks.



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