Input 07-sic.02-scdm.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092812542000000e+01 -2.092809308000000e+01 3.340000000000000e-05 -3.234000000063020e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491550530000000e+00 -5.491539439999999e+00 1.140000000000000e-05 -1.109000000010241e-05 PASS
Hartree energy 1.818234615000000e+01 1.818233363000000e+01 1.250000000000000e-05 1.252000000206976e-05 FAIL
Int[n*v_xc] -6.191487860000000e+00 -6.191503500000000e+00 1.730000000000000e-05 1.563999999998344e-05 PASS
Exchange energy -3.445716590000000e+00 -3.445723510000000e+00 7.800000000000000e-06 6.920000000132376e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925538390000000e+00 7.925444940000000e+00 1.020000000000000e-04 9.344999999960635e-05 PASS
External energy -4.359028959000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.432199999982231e-04 PASS
Eigenvalue 1 -1.070272000000000e+00 -1.070268000000000e+00 4.400000000000000e-06 -3.999999999892978e-06 PASS
Eigenvalue 2 -5.607160000000000e-01 -5.607150000000000e-01 2.800000000000000e-05 -1.000000000028756e-06 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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