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[abinit-forum]One basic question about rprim and angdeg

From: lsl0426@yahoo.com
To: forum@abinit.org
Subject: [abinit-forum]One basic question about rprim and angdeg
Date: Wed, 14 Jul 2004 11:13:48 +0200

Dear abinitors,

I try to do a calculation on a FCC structure,
and I set rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

Afterward, I set angdeg 60 60 60 in my input and found out

rprim 5.7735026919E-01 0.0000000000E+00 8.1649658093E-01
-2.8867513459E-01 5.0000000000E-01 8.1649658093E-01
-2.8867513459E-01 -5.0000000000E-01 8.1649658093E-01
in my output file.

Why not rprim 0.0 0.5 0.5 when I set angdeg 60 60 60?
0.5 0.0 0.5
0.5 0.5 0.0

Could anyone help me to sort my problem?

Thanks a lot in advance.

Shihn Lun.

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[abinit-forum]One basic question about rprim and angdeg, lsl0426, 07/14/2004
- Re: [abinit-forum]One basic question about rprim and angdeg, Masayoshi Mikami, 07/14/2004