Input 04-lithium.01-ground_state.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_opt

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845850000000e+00 -4.178845955000000e+00 8.500000000000000e-07 1.049999998059548e-07 PASS
Eigenvalues -1.739076790000000e+00 -1.739077000000000e+00 8.700000000000000e-06 2.100000000559987e-07 PASS
Hartree 2.706538110000000e+00 2.706538100000000e+00 1.140000000000000e-06 9.999999939225290e-09 PASS
Int[n*v_xc] -1.309725360000000e+00 -1.309725510000000e+00 1.000000000000000e-06 1.499999999765578e-07 PASS
Exchange -1.002376970000000e+00 -1.002377180000000e+00 1.000000000000000e-06 2.100000000559987e-07 PASS
Correlation -4.057934000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -1.999999999641178e-08 PASS
Kinetic 5.869311600000000e-01 5.869315500000000e-01 1.120000000000000e-06 -3.899999999612547e-07 PASS
External -6.429358850000000e+00 -6.429358890000000e+00 1.610000000000000e-06 3.999999975690116e-08 PASS
Dipole -1.147150000000000e-06 0.000000000000000e+00 5.000000000000000e-06 -1.147150000000000e-06 PASS
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