Input 07-sic.02-scdm.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092811140000000e+01 -2.092809308000000e+01 3.340000000000000e-05 -1.831999999879486e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491542170000000e+00 -5.491539439999999e+00 1.140000000000000e-05 -2.730000000283894e-06 PASS
Hartree energy 1.818233996000000e+01 1.818233363000000e+01 1.250000000000000e-05 6.330000001497638e-06 PASS
Int[n*v_xc] -6.191486120000000e+00 -6.191503500000000e+00 1.730000000000000e-05 1.737999999917861e-05 FAIL
Exchange energy -3.445715390000000e+00 -3.445723510000000e+00 7.800000000000000e-06 8.119999999944838e-06 FAIL
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925533310000000e+00 7.925444940000000e+00 1.020000000000000e-04 8.836999999939366e-05 PASS
External energy -4.359027953000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.331599999971900e-04 PASS
Eigenvalue 1 -1.070271000000000e+00 -1.070268000000000e+00 4.400000000000000e-06 -2.999999999975245e-06 PASS
Eigenvalue 2 -5.607140000000000e-01 -5.607150000000000e-01 2.800000000000000e-05 9.999999999177334e-07 PASS
Eigenvalue 3 -5.603160000000000e-01 -5.603170000000000e-01 2.800000000000000e-05 9.999999999177334e-07 PASS
Eigenvalue 4 -5.544690000000000e-01 -5.544700000000000e-01 2.770000000000000e-04 1.000000000028756e-06 PASS
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