On Thu, 8 May 2008, Mohamed.Majdoub at mail.uh.edu wrote: MM> Dear users,
mohamed, please _first_ study the online documentation, troubleshooting tips and the mailing list archives. this error is one of the most frequently reported ones... cheers, axel. p.s.: ...and while you are at it, please consider the policy here to state your name and affiliation. thanks. MM> MM> ---------------------------------------------------------------------------- MM> ?? warning: symmetry operation #? 2 not allowed.?? fractional translation: MM> ?????? 0.0139992 -0.0139992? 0.0000000? in crystal coordinates MM> ???? warning: symmetry operation #? 7 not allowed.?? fractional translation: MM> ?????? 0.0069996 -0.0069996 -0.0069996? in crystal coordinates MM> ???? warning: symmetry operation #? 8 not allowed.?? fractional translation: MM> ?????? 0.0069996 -0.0069996? 0.0069996? in crystal coordinates MM> ???? warning: symmetry operation # 27 not allowed.?? fractional translation: MM> ?????? 0.0069996 -0.0069996 -0.0069996? in crystal coordinates MM> ???? warning: symmetry operation # 28 not allowed.?? fractional translation: MM> ?????? 0.0069996 -0.0069996? 0.0069996? in crystal coordinates MM> ???? warning: symmetry operation # 29 not allowed.?? fractional translation: MM> ?????? 0.0139992 -0.0139992? 0.0000000? in crystal coordinates MM> ....... MM> MM> ? Initial potential from superposition of free atoms MM> MM> ???? starting charge? 395.74037, renormalised to? 396.00000 MM> ???? Starting wfc are atomic MM> MM> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MM> ???? from cdiaghg : error #?????? 325 MM> ???? info =/= 0 MM> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MM> MM> ???? stopping ... MM> ------------------------------------------------------------------------ MM> MM> MM> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
