Input 04-lithium.01-ground_state.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_valgrind

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845730000000e+00 -4.178845955000000e+00 8.500000000000000e-07 2.249999999648367e-07 PASS
Eigenvalues -1.739076910000000e+00 -1.739077000000000e+00 8.700000000000000e-06 8.999999989711682e-08 PASS
Hartree 2.706537840000000e+00 2.706538100000000e+00 1.140000000000000e-06 -2.599999997521252e-07 PASS
Int[n*v_xc] -1.309725200000000e+00 -1.309725510000000e+00 1.000000000000000e-06 3.100000001143854e-07 PASS
Exchange -1.002376830000000e+00 -1.002377180000000e+00 1.000000000000000e-06 3.500000000933312e-07 PASS
Correlation -4.057936000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -3.999999999976245e-08 PASS
Kinetic 5.869312000000000e-01 5.869315500000000e-01 1.120000000000000e-06 -3.499999999823089e-07 PASS
External -6.429358750000000e+00 -6.429358890000000e+00 1.610000000000000e-06 1.400000000373325e-07 PASS
Dipole 1.381200000000000e-06 0.000000000000000e+00 5.000000000000000e-06 1.381200000000000e-06 PASS
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