Input 07-sic.02-scdm.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.710000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.092806028000000e+01 -2.092809308000000e+01 3.340000000000000e-05 3.279999999961092e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491528150000000e+00 -5.491539439999999e+00 1.140000000000000e-05 1.128999999977509e-05 PASS
Hartree energy 1.818232037000000e+01 1.818233363000000e+01 1.250000000000000e-05 -1.325999999934879e-05 FAIL
Int[n*v_xc] -6.191518470000000e+00 -6.191503500000000e+00 1.730000000000000e-05 -1.497000000050264e-05 PASS
Exchange energy -3.445730230000000e+00 -3.445723510000000e+00 7.800000000000000e-06 -6.720000000015602e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925350860000000e+00 7.925444940000000e+00 1.020000000000000e-04 -9.408000000021843e-05 PASS
External energy -4.359000197000000e+01 -4.359014637000000e+01 1.550000000000000e-04 1.443999999963808e-04 PASS
Eigenvalue 1 -1.070264000000000e+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 -5.603160000000000e-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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