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Re: [abinit-forum] Geometry LaNi2

From: Enrico Avenati <enrico.avenati@yahoo.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Geometry LaNi2
Date: Wed, 16 Apr 2008 06:39:09 -0700 (PDT)
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I tried in this case you should also change

natom 24 # atom per cell

but i got always the same error.
i'm using abinit 5.3.4, i don't think it matter but...
thank you in advance

----- Original Message ----
From: Michel Cote <Michel.Cote@umontreal.ca>
To: forum@abinit.org
Sent: Wednesday, April 16, 2008 3:21:42 PM
Subject: Re: [abinit-forum] Geometry LaNi2

Try to specify only the non-equivalent atoms:

spgroup 227 # without space group the spcgrp is not identified

ntypat 2 # 2 types of atoms

znucl 57 28

natom 6 # atom per cell
natrd 2
typat 1 2

xred

#internatinal table of crystallography origin -3m
1/8 1/8 1/8 # 8a wyckoff position
#7/8 3/8 3/8
1/2 1/2 1/2 # 16d
#1/2 1/4 1/4
#1/4 1/2 1/4
#1/4 1/4 1/2

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[abinit-forum] Geometry LaNi2, Enrico, 04/15/2008
- Re: [abinit-forum] Geometry LaNi2, Michel Cote, 04/16/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] Geometry LaNi2, Michel Cote, 04/16/2008
- Re: [abinit-forum] Geometry LaNi2, Enrico Avenati, 04/16/2008
  - Re: [abinit-forum] Geometry LaNi2, Michel Cote, 04/17/2008