Input 05-forces.01-Na2.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.564522800000000e-01 -3.564522800000000e-01 1.780000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 1.666666700000000e-01 1.666666700000000e-01 8.330000000000001e-09 0.000000000000000e+00 PASS
Eigenvalues sum -1.839133100000000e-01 -1.839133100000000e-01 9.200000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.627264400000000e-01 4.627264400000000e-01 2.310000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.033077800000000e-01 -2.033077800000000e-01 1.020000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -5.904751000000000e-02 -5.904751000000000e-02 5.900000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.841090600000000e-01 1.841090600000000e-01 9.210000000000000e-08 0.000000000000000e+00 PASS
External energy -9.439410900000000e-01 -9.439410900000000e-01 4.720000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy 3.634188000000000e-02 3.634188000000000e-02 1.820000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -9.195700000000000e-02 -9.195700000000001e-02 4.600000000000000e-05 1.387778780781446e-17 PASS
Max abs force 8.641469600000000e-03 8.641469600000000e-03 4.320000000000000e-09 0.000000000000000e+00 PASS
Total force -6.765421560000000e-17 0.000000000000000e+00 5.930000000000000e-16 -6.765421560000000e-17 PASS
Force Ion-ion -2.777777780000000e-02 -2.777777780000000e-02 1.390000000000000e-09 0.000000000000000e+00 PASS
Force Local 3.548234670000000e-02 3.548234670000000e-02 1.770000000000000e-09 0.000000000000000e+00 PASS
Force Hubbard 9.368998260000000e-04 9.368998260000000e-04 4.680000000000000e-11 0.000000000000000e+00 PASS
Force SCF 8.418694360000000e-10 8.418695250000001e-10 1.290000000000000e-16 -8.900000004491426e-17 PASS
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