Input 04-lithium.01-ground_state.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run intel_omp_autotools: [intel2022a-serial]

Matches

Name Value Reference Precision Difference Status
Total energy -4.178869470000000e+00 -4.178869520000000e+00 3.740000000000000e-07 4.999999969612645e-08 PASS
Eigenvalues -1.739099640000000e+00 -1.739099660000000e+00 2.150000000000000e-07 1.999999987845058e-08 PASS
Hartree 2.706537410000000e+00 2.706538100000000e+00 1.140000000000000e-06 -6.899999998033479e-07 PASS
Int[n*v_xc] -1.309727100000000e+00 -1.309727120000000e+00 7.150000000000000e-08 1.999999987845058e-08 PASS
Exchange -1.002380260000000e+00 -1.002380280000000e+00 1.040000000000000e-07 2.000000010049519e-08 PASS
Correlation -4.057926000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 6.000000000311312e-08 PASS
Kinetic 5.869459700000000e-01 5.869460700000000e-01 3.190000000000000e-07 -9.999999994736442e-08 PASS
External -6.429393710000000e+00 -6.429393800000000e+00 4.560000000000000e-07 8.999999945302761e-08 PASS
Dipole -1.143280000000000e-06 0.000000000000000e+00 5.000000000000000e-06 -1.143280000000000e-06 PASS
Compare to other inputs