An error related to the specified geometry in NWPW model

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Forum Regular

4:40:28 AM PDT - Mon, Aug 28th 2017
For periodic systems, the geometry needs to be specified in fractional coordinates (http://nwchemgit.github.io/index.php/Release66:Geometry#SYSTEM_--_Lattice_parameters_for_per...). You have specified yours in Cartesian coordinates, but the codes assumes they are in fractional coordinates. This is why you are getting the error due to atoms being too close together.