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- From: 郑勇平 <zyp@fjnu.edu.cn>
- To: forum@abinit.org
- Subject: problem of build Ge3N4 Structure
- Date: Tue, 05 Feb 2008 16:31:40 +0800
Dear all:
I want build Ge3N4 struture, It has a symmetry P63/M(#176), but the Abinit fail to recognise it, it recognises it to be P21/M #11). when I use spgroup 176, brvltt -1 ,chkprim 1 .the ouput get a Warning: like "symatm : WARNING - Trouble finding symmetrically equivalent atoms Applying inv of symm number 12 to atom number 7 of typat 1 gives tratom= 3.3333E-01 -3.3333E-01 2.5000E-01." etc. how to set the right structure, anybody give me a hand .
acell 15.174501 15.174501 5.820356
angdeg 90 90 120
#Definition of the atom types
# 14 kind of atoms
# ['N', 'Ge']
ntypat 2
znucl 7 32
#Definition of tha atoms
natom 14
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2
xred
0.331033 0.030472 0.250000
-0.030472 0.300560 0.250000
-0.300560 -0.331033 0.250000
-0.331033 -0.030472 0.750000
0.030472 -0.300560 0.750000
0.300560 0.331033 0.750000
0.333333 0.666667 0.250000
-0.333333 -0.666667 0.750000
0.174648 0.768334 0.250000
-0.768334 -0.593686 0.250000
0.593686 -0.174648 0.250000
-0.174648 -0.768334 0.750000
0.768334 0.593686 0.750000
-0.593686 0.174648 0.750000
- problem of build Ge3N4 Structure, 郑勇平, 02/05/2008
- <Possible follow-up(s)>
- Re: problem of build Ge3N4 Structure, m_mikami, 02/05/2008
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