Input 04-lithium.01-ground_state.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run intel-2022b_impi

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845840000000e+00 -4.178845955000000e+00 8.500000000000000e-07 1.149999997451800e-07 PASS
Eigenvalues -1.739077000000000e+00 -1.739077000000000e+00 8.700000000000000e-06 0.000000000000000e+00 PASS
Hartree 2.706537840000000e+00 2.706538100000000e+00 8.899999999999999e-07 -2.599999997521252e-07 PASS
Int[n*v_xc] -1.309725190000000e+00 -1.309725510000000e+00 1.000000000000000e-06 3.200000000536107e-07 PASS
Exchange -1.002376840000000e+00 -1.002377180000000e+00 1.000000000000000e-06 3.400000001541059e-07 PASS
Correlation -4.057935000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -2.999999999808711e-08 PASS
Kinetic 5.869313100000000e-01 5.869315500000000e-01 1.000000000000000e-06 -2.399999999846969e-07 PASS
External -6.429358850000000e+00 -6.429358890000000e+00 1.400000000000000e-06 3.999999975690116e-08 PASS
Dipole 8.720830000000000e-07 0.000000000000000e+00 5.000000000000000e-06 8.720830000000000e-07 PASS
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