[Wien] Dear Wien2k users and developers

[tran at theochem.tuwien.ac.at]

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
> 
>