Input 04-lithium.01-ground_state.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845900000000e+00 -4.178845955000000e+00 8.500000000000000e-07 5.500000010982831e-08 PASS
Eigenvalues -1.739076840000000e+00 -1.739077000000000e+00 8.700000000000000e-06 1.599999999157831e-07 PASS
Hartree 2.706538060000000e+00 2.706538100000000e+00 1.140000000000000e-06 -3.999999975690116e-08 PASS
Int[n*v_xc] -1.309725260000000e+00 -1.309725510000000e+00 1.000000000000000e-06 2.500000000349445e-07 PASS
Exchange -1.002376910000000e+00 -1.002377180000000e+00 1.000000000000000e-06 2.700000001354397e-07 PASS
Correlation -4.057934000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -1.999999999641178e-08 PASS
Kinetic 5.869312100000000e-01 5.869315500000000e-01 1.120000000000000e-06 -3.399999999320613e-07 PASS
External -6.429358910000000e+00 -6.429358890000000e+00 1.610000000000000e-06 -2.000000076662900e-08 PASS
Dipole 5.488360000000000e-07 0.000000000000000e+00 5.000000000000000e-06 5.488360000000000e-07 PASS
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