| 7:39:08 AM PDT - Mon, Sep 12th 2016 |
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Dear NWChem users and developers,
After a full geometry optimization with the tight convergence criteria I get all forces components on atoms as "0.000000" for most atoms since the actual figures are smaller than allowed by the number of decimal places that NWChem uses to print the output file.
I know all gradients/forces are below the maximum gradient specified for the tight convergence and so they are all very small, but they are not expected to be equal for my system (which is highly unsymmetrical) and I would like to assess the lines of tension along the nanostructure, which I might do plotting the forces on selected atoms, which are equivalent although not symmetrical to each other.
How could I get NWChem to print forces and/or gradients with an increased number of decimal places?
Thank you in advance!
best regards,
Andre
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