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- From: Davide Sangalli <davide.sangalli@gmail.com>
- To: forum <forum@abinit.org>
- Subject: [abinit-forum] Symmetries
- Date: Tue, 26 Jan 2010 09:53:08 +0100
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Dear forum,
I've a question on symmetries.
I'm running abinit on some cnt and in particular the (5,5) and the (8,8)
********************************************************
For the (5,5) in the log files abinit says:
symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 6, is more symmetric
than the real one, iholohedry= 2, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2_1-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symspgr : spgroup= 11 P2_1/m (=C2h^2)
but then reports 2 symmetries in the report file:
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
toldfe 1.00000000E-06 Hartree
***************************************************************
On the other hand for the (8,8) in the log abinit says:
symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 6, is more symmetric
than the real one, iholohedry= 2, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symspgr : spgroup= 10 P2/m (=C2h^1)
and then reports 4 symmetries in the report file:
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
toldfe 1.00000000E-06 Hartree
******************************************************************
I do not understand what is going on.
Shouldn't there be 4 symmetries in both ?
Regards,
Davide
- [abinit-forum] Symmetries, Davide Sangalli, 01/26/2010
- Re: [abinit-forum] Symmetries, Xavier Gonze, 01/26/2010
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