[Wien] Overlapping Spheres, Spin Polarized Case

2010-11-09 Thread Ghosh SUDDHASATTWA
Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101109/b805a2b9/attachment.htm

[Wien] GaAs: error SCF!!

2010-11-09 Thread Jose Alfredo Camargo Martinez
wrong? Thank you for your attention and cooperation. J. Camargo Department of Physics Escuchar Leer fon?ticamenteCINVESTAV-Mexico -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101109/1a75435a

[Wien] wrong site multiplicity in R-3m Fe-Ga-Si

2010-11-09 Thread Volodymyr Svitlyk
Dear Wien2k users, I have tried to start calculations of Fe-Ga-Si compound in the R-3m space group. I have entered unitcell in hexagonal setting into structgen. I have transformed hexagonal coordinates through the hex2rhomb to rhombohedral and entered them to structgen and some of the atoms

[Wien] wrong site multiplicity in R-3m Fe-Ga-Si

2010-11-09 Thread Volodymyr Svitlyk
OK, please ignore the last message, I have just noticed the inaccuracies at the 4th decimal points at the problematic positions, I have made them equal, atom have been multiplied properly now. Regards, Volodymyr