[Wien] ERROR: negative position in rstruc. Please report

[Peter Blaha]

Change the Fe position from (1. 1. 1.) to (0. 0. 0.)

If this does not help, send the struct file to my private email.

Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:
> Dear Wien2k users,
>
> I have initialized the following structure with P1 symmetry through w2web
>
> 7.952767 7.952767 14.226180 116.561470 116.561470 53.132707
>
> Fe 0.729167 0.395833 0.937500
>
> Fe 0.395833 0.729167 0.937500
>
> Fe 0.875000 0.875000 0.125000
>
> Co 0.604167 0.270833 0.062500
>
> Fe 0.270833 0.604167 0.062500
>
> Fe 0.750000 0.750000 0.250000
>
> Fe 0.479167 0.145833 0.187500
>
> Fe 0.145833 0.479167 0.187500
>
> Fe 0.625000 0.625000 0.375000
>
> Fe 0.354167 0.020833 0.312500
>
> Co 0.020833 0.354167 0.312500
>
> Fe 0.500000 0.500000 0.500000
>
> Fe 0.854167 0.520833 0.812500
>
> Co 0.520833 0.854167 0.812500
>
> Fe 1.000000 1.000000 1.000000
>
> Co 0.229167 0.895833 0.437500
>
> Co 0.895833 0.229167 0.437500
>
> Fe 0.375000 0.375000 0.625000
>
> Fe 0.104167 0.770833 0.562500
>
> Co 0.770833 0.104167 0.562500
>
> Fe 0.250000 0.250000 0.750000
>
> Co 0.979167 0.645833 0.687500
>
> Co 0.645833 0.979167 0.687500
>
> Fe 0.125000 0.125000 0.875000
>
> However, during x symmetry, the following message comes
>
> Alpha(3) lt 89.8 rset to 90.1
>
> ERROR: negative position in rstruc. Please report
>
> Can anybody suggest how to resolve the issue
>
> Thanks
>
> Suddhasattwa
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------