[Wien] Dear Wien2k users and developers
Mian Fayyaz Ahmad
fayyaz.pc at gmail.com
Thu May 29 10:19:11 CEST 2014
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 Ahmad*
*PhD Research Scholar*
*Magnetophotonics Research Lab.*
*Department of Physics*
*Sungkyunkwan University*
*Suwon,440-746*
* Republic of Korea*
*Cell# +821059295956*
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