User Guide
Examples
Potential Databases
More
User Guide
Examples
Potential Databases
More
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Before exiting, potfit will print out an error report which contains information about the errors generated by the potential.
###### error report ###### total error sum = 119.010627 (3173 contributions including 3108 forces, 8 energies and 48 stresses) sum of force-errors = 1.109556e+02 ( 93.232% - av: 3.570000e-02) sum of energy-errors = 8.860764e-01 ( 0.745% ) sum of stress-errors = 7.168961e+00 ( 6.024% ) root-mean-square deviations: force 7.098293e-02 (70.982927 meV/A) energy 3.276477e-02 (32.764770 meV) stress 7.729252e-02 (0.482475 MPa) Runtime: 0 hours, 3 minutes and 18 seconds. 249392 force calculations, each took 0.000794 seconds