[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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