Input 07-sic.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079710492000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -2.615999999981966e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357651720000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.202199999994491e-04 PASS
Hartree energy 1.803613375000000e+01 1.803583342000000e+01 3.340000000000000e-04 3.003300000017362e-04 PASS
Int[n*v_xc] -5.879621790000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.792600000007695e-04 PASS
Exchange energy -3.282941250000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.276499999998016e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815911690000000e+00 7.815807830000000e+00 1.170000000000000e-04 1.038600000002887e-04 PASS
External energy -4.336620961000000e+01 -4.336591797000000e+01 3.270000000000000e-04 -2.916400000003705e-04 PASS
Eigenvalue 1 -1.051628000000000e+00 -1.051617000000000e+00 1.260000000000000e-05 -1.099999999998325e-05 PASS
Eigenvalue 2 -5.424080000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -4.000000000004000e-06 PASS
Eigenvalue 3 -5.424010000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 -2.999999999997449e-05 PASS
Eigenvalue 4 -5.423890000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 -2.299999999999525e-05 PASS
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