In StructGen of w2web, why have you select spacegroup F instead of 161_R3c?
Why are you using the rhombohedral lattice parameters (a=b=c=5.63 ang,
alpha=beta=gamma=59.99 deg) when you should be using the hexagonal ones
(a=b=5.6291 ang, c=13.7917 ang, alpha=beta=90 deg, gamma=120 deg)
converted with SETSTRU [http://www.cryst.ehu.es/cryst/setstru.html]?
Looking at Table 1 in Acta Materialia vol. 59 p. 4229 (2011)
[http://dx.doi.org/10.1016/j.actamat.2011.03.047], there are three
experimental nonequivalent rhombohedral atomic positions for BiFeO3 that
you have to put in StructGen
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html]:
Bi x=y=z=0
Fe x=y=z=0.221
O x=0.538, y=0.933,z=0.395
So why do you have 10 nonequivalent atomic positions?
On 5/27/2014 4:07 PM, mourad boujnah wrote:
Dear users,
I try to run a calculation of Rhombohedral structure for BiFeO3 with
R3C space group, i specify the positions of the atoms in my structure,
but i find a mistake of positions "_Does not coincide with space
group chosen_".
Your find below the structure of BiFeO3.
Can some one help me Please?
Best Regards
---------------------------------------------------------------------------------
BiFeO3
F LATTICE,NONEQUIV.ATOMS: 10
MODE OF CALC=RELA unit=ang
10.639162 10.639162 10.639162 59.990000 59.990000 59.990000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Bi NPT= 781 R0=0.00000500 RMT= 0.1600 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.94695931 Y=0.77320530 Z=0.41586648
MULT= 1 ISPLIT= 8
Bi NPT= 781 R0=0.00000500 RMT= 0.1600 Z: 83.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.12806219 Y=0.25647279 Z=0.63978829
MULT= 1 ISPLIT= 8
Fe NPT= 781 R0=0.00005000 RMT= 0.1500 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.95019296 Y=0.77179058 Z=0.44385780
MULT= 1 ISPLIT= 0
Fe NPT= 781 R0=0.00005000 RMT= 0.1500 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.99520485 Y=0.67491038 Z=0.33577320
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.07110105 Y=0.36601829 Z=0.66778098
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 7: X=0.99021536 Y=0.68809328 Z=0.34758299
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 8: X=0.04657964 Y=0.34289224 Z=0.64963207
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 9: X=0.24724493 Y=0.37328868 Z=0.63785978
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.97856317 Y=0.66464945 Z=0.32036458
MULT= 1 ISPLIT= 0
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
--
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: _+212 __677316706_
Email: _boujnah.mou...@gmail.com <mailto:boujnah.mou...@gmail.com>
_/"Research is to see what everybody else has seen, and to think what
nobody else has thought"/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
