Input 03-sodium_chain.01-ground_state.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Space group 1.230000000000000e+02 1.230000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 1.600000000000000e+01 1.600000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy 2.021960120000000e+00 2.021960160000000e+00 1.010000000000000e-06 -3.999999975690116e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.455995620000000e+00 -3.455995490000000e+00 1.730000000000000e-07 -1.300000000981072e-07 PASS
Hartree energy -4.551474970000000e+00 -4.551474860000000e+00 2.280000000000000e-07 -1.100000002196566e-07 PASS
Exchange energy -2.359241840000000e+00 -2.359241890000000e+00 1.180000000000000e-07 4.999999969612645e-08 PASS
Correlation energy -7.352282500000000e-01 -7.352283300000000e-01 3.680000000000000e-07 7.999999995789153e-08 PASS
Kinetic energy 1.636914560000000e+00 1.636914540000000e+00 8.180000000000000e-08 1.999999987845058e-08 PASS
External energy 8.030990620000001e+00 8.030990720000000e+00 4.020000000000000e-07 -9.999999939225290e-08 PASS
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