An additional comment:
Spacegroup 146_R3 is an R spacegroup lattice
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html].
You should make sure that all your atomic positions are rhombohedral and
nonequivalent.
On 5/29/2014 3:58 AM, t...@theochem.tuwien.ac.at wrote:
The problem is that spheres overlap which is forbidden.
I don't think that your case.struct file is ok.
Be aware that the values for a, b and c in case.struct are always in
bohr.
unit=ang in case.struct is only for the w2web interface.
On Thu, 29 May 2014, Mian Fayyaz Ahmad wrote:
I am making structure file of BiFeO3 space group R3 with lattice
parameters a=b =5.5805 and c= 13.8763 (Angstrom) with angles alpha=
beta = 90 gamma = 120 (
degree) during initialization i got an error. if i accept gmax value
reduces to gmin in LSTAR. please help me how can strucure file can be
made with above said
space group.
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.00000 AND RMT( 5)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.26055
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.00000 AND RMT( 3)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.32636
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.00000 AND RMT( 1)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.34990
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.00000 AND RMT( 2)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.97626
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.00000 AND RMT( 6)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 3.96941
ERROR !!!!!!!!!!!!!!!
RMT( 4)=2.00000 AND RMT( 2)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.34990
ERROR !!!!!!!!!!!!!!!
RMT( 4)=2.00000 AND RMT( 4)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.94645
ERROR !!!!!!!!!!!!!!!
RMT( 4)=2.00000 AND RMT( 1)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 2.97626
ERROR !!!!!!!!!!!!!!!
RMT( 4)=2.00000 AND RMT( 5)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 3.13382
ERROR !!!!!!!!!!!!!!!
RMT( 5)=2.00000 AND RMT( 2)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 0.86519
ERROR !!!!!!!!!!!!!!!
RMT( 6)=2.00000 AND RMT( 3)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 3.96941
NN ENDS
0.1u 0.0s 0:00.13 100.0% 0+0k 0+320io 0pf+0w
atom Z RMT-max RMT
1 83.0 1.20 0.47
2 83.0 0.47 0.47
3 26.0 1.14 1.14
4 26.0 1.14 1.14
5 8.0 0.39 0.39
6 8.0 1.82 0.39
Do you want to accept these radii; discard them; or rerun setRmt
(a/d/r):
Best Regards Mian Fayyaz AhmadPhD Research Scholar
Magnetophotonics Research Lab.
Department of Physics
Sungkyunkwan University
Suwon,440-746
Republic of Korea
Cell# +821059295956
_______________________________________________
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
