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[abinit-forum] NiSi structure

From: ghada ameereh <ghaddosh@yahoo.com>
To: mailing list for abinit <forum@abinit.org>
Subject: [abinit-forum] NiSi structure
Date: Wed, 23 Apr 2008 08:33:35 -0700 (PDT)
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Dear abinitor:
i want to study the stability of NiSi structure.
in the first step i used the coordinates of B20
structure then i made a full relaxation .in the out
put file i got an orthorhombic structure with a=b=c
,which doesn't represent the true orthorhombic
structure of different lattice parameters.i used the
version 4.6.3.please find the attached input and
output. i used Pspnc pseudopotential .

thank you.

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Attachment: NiSirelax.in
Description: 376075869-NiSirelax.in

Attachment: NiSirelaxx.out
Description: 2366896318-NiSirelaxx.out

[abinit-forum] NiSi structure, ghada ameereh, 04/23/2008
- Re: [abinit-forum] NiSi structure, Michel Cote, 04/24/2008