Input 07-sic.02-scdm.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092811923000000e+01 -2.092809308000000e+01 3.340000000000000e-05 -2.615000000005807e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491547180000000e+00 -5.491539439999999e+00 1.140000000000000e-05 -7.740000000922009e-06 PASS
Hartree energy 1.818234299000000e+01 1.818233363000000e+01 1.250000000000000e-05 9.359999999958291e-06 PASS
Int[n*v_xc] -6.191486930000000e+00 -6.191503500000000e+00 1.730000000000000e-05 1.656999999966047e-05 PASS
Exchange energy -3.445716000000000e+00 -3.445723510000000e+00 7.800000000000000e-06 7.510000000099382e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925535830000000e+00 7.925444940000000e+00 1.020000000000000e-04 9.089000000006564e-05 PASS
External energy -4.359028447000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.381000000009180e-04 PASS
Eigenvalue 1 -1.070272000000000e+00 -1.070268000000000e+00 4.400000000000000e-06 -3.999999999892978e-06 PASS
Eigenvalue 2 -5.607150000000000e-01 -5.607150000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.603170000000000e-01 -5.603170000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -5.544700000000000e-01 -5.544700000000000e-01 2.770000000000000e-04 0.000000000000000e+00 PASS
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