Input 03-sodium_chain.03-ground_state_disp.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
Space group 1.230000000000000e+02 1.230000000000000e+02 6.050000000000000e-06 0.000000000000000e+00 PASS
No. of symmetries 1.600000000000000e+01 1.600000000000000e+01 6.050000000000000e-06 0.000000000000000e+00 PASS
Total energy 2.021960180000000e+00 2.021960180000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.455995440000000e+00 -3.455995440000000e+00 1.730000000000000e-07 -4.440892098500626e-16 PASS
Hartree energy -4.551474820000000e+00 -4.551474820000000e+00 2.280000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.359241910000000e+00 -2.359241910000000e+00 1.180000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -7.352282600000000e-01 -7.352282600000000e-01 3.680000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.636914560000000e+00 1.636914560000000e+00 8.180000000000000e-08 -2.220446049250313e-16 PASS
External energy 8.030990610000000e+00 8.030990610000000e+00 4.020000000000000e-07 0.000000000000000e+00 PASS
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