Input 12-forces.01-N2_gs.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run intel-serial-debug: [intel2023a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.983231156000000e+01 -1.983231156000000e+01 9.920000000000000e-08 -3.552713678800501e-15 PASS
Force 3.188231940000000e-01 3.188231940000000e-01 1.590000000000000e-08 0.000000000000000e+00 PASS
Force Ion-ion -3.429355280000000e+00 -3.429355280000000e+00 1.710000000000000e-07 0.000000000000000e+00 PASS
Force Local 3.224397720000000e+00 3.224397720000000e+00 1.610000000000000e-07 -4.440892098500626e-16 PASS
Force NL 5.237807580000000e-01 5.237807580000000e-01 2.620000000000000e-08 0.000000000000000e+00 PASS
Force SCF -6.025697430000000e-09 -6.025703390000000e-09 5.740000000000000e-15 5.960000000080079e-15 FAIL
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