[Wien] Dear Wien2k users and developers

[Gavin Abo]

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, tran at 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