Input 04-lithium.01-ground_state.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run foss-parallel-debug: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -4.178869250000000e+00 -4.178869520000000e+00 3.740000000000000e-07 2.700000001354397e-07 PASS
Eigenvalues -1.739099550000000e+00 -1.739099660000000e+00 2.150000000000000e-07 1.099999999976120e-07 PASS
Hartree 2.706537270000000e+00 2.706538100000000e+00 1.140000000000000e-06 -8.299999998406804e-07 PASS
Int[n*v_xc] -1.309727060000000e+00 -1.309727120000000e+00 7.150000000000000e-08 5.999999985739635e-08 PASS
Exchange -1.002380230000000e+00 -1.002380280000000e+00 1.040000000000000e-07 5.000000014021566e-08 PASS
Correlation -4.057925000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 7.000000000478845e-08 PASS
Kinetic 5.869460000000000e-01 5.869460700000000e-01 3.190000000000000e-07 -7.000000001866624e-08 PASS
External -6.429393650000000e+00 -6.429393800000000e+00 4.560000000000000e-07 1.499999999765578e-07 PASS
Dipole -1.372500000000000e-07 0.000000000000000e+00 5.000000000000000e-06 -1.372500000000000e-07 PASS
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