error related to the specified geometry


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Hi, I don't spot any errors in the above input. I am assuming you commented out the oxygen atom coordinates (with a # ) in the above input. There could be hidden characters in your input. Have you tried running a dos2unix on your input file to clean any line termination characters, if any ?

If the input error persists, can you email me your input that shows the problem ?
My email: niri.govind@pnnl.gov

With regard to the subspace issue, we improved the way the subspace is handled in the 6.3 release, but that is not related to the input error you are seeing.

Thanks.

Best,
-Niri