The ABINIT Users Mailing List ( CLOSED )

[m_mikami@hf.rim.or.jp]

Hello,

It might be a sort of FAQ about inputs of hexagonal/trigonal structures. 
Please use "1/3" instead of "0.333333", and "2/3" instead of "0.666667". 
(more digits for the special Wyckoff positions are necessary to be identified 
as a hexagonal/trigonal cell) Kindly take a look at 
http://www.abinit.org/Infos_v5.5/users/abinis_help.html
as well. 
(esp "3. The input file -> 3.1. Format of the input file.")

Hope this helps,
Masayoshi

---------------------------------------
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