Input 04-lithium.01-ground_state.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845720000000e+00 -4.178845955000000e+00 8.500000000000000e-07 2.349999999040620e-07 PASS
Eigenvalues -1.739076960000000e+00 -1.739077000000000e+00 8.700000000000000e-06 3.999999997894577e-08 PASS
Hartree 2.706537800000000e+00 2.706538100000000e+00 1.140000000000000e-06 -2.999999999531155e-07 PASS
Int[n*v_xc] -1.309725240000000e+00 -1.309725510000000e+00 1.000000000000000e-06 2.700000001354397e-07 PASS
Exchange -1.002376850000000e+00 -1.002377180000000e+00 1.000000000000000e-06 3.299999999928360e-07 PASS
Correlation -4.057936000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -3.999999999976245e-08 PASS
Kinetic 5.869309200000000e-01 5.869315500000000e-01 1.120000000000000e-06 -6.299999999459516e-07 PASS
External -6.429358390000000e+00 -6.429358890000000e+00 1.610000000000000e-06 4.999999996257998e-07 PASS
Dipole 6.903240000000000e-07 0.000000000000000e+00 5.000000000000000e-06 6.903240000000000e-07 PASS
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