Input 07-sic.02-scdm.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run foss-parallel-debug: [foss2023a-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 -2.092812203000000e+01 -2.092809110000000e+01 4.390000000000000e-05 -3.093000000120583e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491548740000000e+00 -5.491537399999999e+00 1.870000000000000e-05 -1.134000000035940e-05 PASS
Hartree energy 1.818234458000000e+01 1.818233000000000e+01 9.090000000000000e-05 1.457999999843196e-05 PASS
Int[n*v_xc] -6.191487660000000e+00 -6.191502320000000e+00 1.780000000000000e-05 1.465999999972212e-05 PASS
Exchange energy -3.445716370000000e+00 -3.445722830000000e+00 9.010000000000000e-06 6.459999999819388e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925537180000000e+00 7.925444940000000e+00 1.020000000000000e-04 9.223999999985466e-05 PASS
External energy -4.359028705000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.406800000012254e-04 PASS
Eigenvalue 1 -1.070272000000000e+00 -1.070268000000000e+00 5.500000000000000e-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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