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

[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 

 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110913/e3dbcf7a/attachment.htm>