PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

the reason for this (false) error message is the
round-off errors accumulation for spatially large
systems, which was not properly taken into account.

We have just fixed this problem. I think the updated
Firefly binaries will be available within several days
or so. I'll keep you posted.

Regards,
Alex Granovsky


On Sat Jan 3 '09 8:24pm, jaber jahannbin Sardroodi wrote
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>Dear PC-GAMESS users,
>I am working on DFT optimization of 16*0 zigzag carbon nanotube. Its symmetry is D16h. when I set its symmetry as D16h pcgamess tells that this symmetry is not suporttted. For supported D8h and D4h symmetries, the error message " POINT GROUP IS NOT SUPPORTED OR ATOMIC COORDINATES ARE INCONSISTENT" is displayed in uotput file and calculations do not run. Please kindly help me for solving this probleme.The input file is as the attached file of this post.
>Sincerely jjs