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Re: [abinit-forum] Glycine symmetry

From: Xavier Gonze <xavier.gonze@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] Glycine symmetry
Date: Fri, 21 Mar 2008 21:33:57 +0100
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On 21 Mar 2008, at 20:25, niekamotley@gmail.com wrote:

I am a new user to ABINIT and I need help with selecting the correct values for variables in my input file. I have gone through the tutorials but require extra help. I am doing a total energy calculation on glycine. Below is my input file. The cell dimension values I have used come directly from the CIF file [E.V. Boldyreva, T.N. Drebushchak, E.S. Shutova, Z.Kristallogr., 2003.218:p.366]. The job runs and I know that the space group is 14 (P21/n) but I get the comment below. Can someone tell me what I am doing wrong?

Dear Niekamotley,

In order to have P21/n space group , you cannot have only one formula unit in your cell, you must
have at least Z=2, while your input file obviously has Z=1. So, you have not the correct cell content ...

Best wishes,
Xavier

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 2, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : spgroup= 1 P1 (=C1^1)
inkpts: Sum of 1 k point weights is 1.000000

acell 5.0927 11.846 5.4630
angdeg 90 111.918 90
ntypat 4
natom 10
znucl 1 6 7 8
typat 1 1 1 1 1 2 2 3 4 4
xred 0.930 0.777 0.236 #H1
1.115 0.884 0.346 #H2
0.716 0.900 0.437 #H3
0.528 0.884 0.148 #H4
0.709 0.985 0.228 #H5
0.92912 0.87507 -0.06599 #C1
0.94017 0.85433 0.21365 #C2
0.70320 0.91114 0.25938 #N1
1.15357 0.85792 -0.10667 #O1
0.69695 0.90613 -0.23646 #O2
ecut 30
nkpt 1
nstep 50
toldfe 1.0d-6
diemac 2.0

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 2, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : spgroup= 1 P1 (=C1^1)
inkpts: Sum of 1 k point weights is 1.000000

Glycine symmetry, niekamotley, 03/21/2008
- Re: [abinit-forum] Glycine symmetry, Xavier Gonze, 03/21/2008