Input 07-sic.02-scdm.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_min_autotools: [foss2022a-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 -2.092813107000000e+01 -2.092809110000000e+01 4.390000000000000e-05 -3.996999999955619e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491553950000000e+00 -5.491537399999999e+00 1.870000000000000e-05 -1.655000000067020e-05 PASS
Hartree energy 1.818234918000000e+01 1.818233000000000e+01 9.090000000000000e-05 1.917999999889730e-05 PASS
Int[n*v_xc] -6.191489290000000e+00 -6.191502320000000e+00 1.780000000000000e-05 1.302999999985843e-05 PASS
Exchange energy -3.445717230000000e+00 -3.445722830000000e+00 9.010000000000000e-06 5.599999999716943e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925540900000000e+00 7.925444940000000e+00 1.020000000000000e-04 9.595999999945093e-05 PASS
External energy -4.359029449000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.481199999986416e-04 PASS
Eigenvalue 1 -1.070273000000000e+00 -1.070268000000000e+00 5.500000000000000e-06 -5.000000000032756e-06 PASS
Eigenvalue 2 -5.607160000000000e-01 -5.607150000000000e-01 2.800000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 3 -5.603180000000000e-01 -5.603170000000000e-01 2.800000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 4 -5.544710000000000e-01 -5.544700000000000e-01 2.770000000000000e-04 -1.000000000028756e-06 PASS
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