Input 07-sic.02-scdm.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cmake: [foss2022a-mpi, foss-full-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 -2.092811412000000e+01 -2.092809110000000e+01 4.390000000000000e-05 -2.302000000042881e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.491545070000000e+00 -5.491537399999999e+00 1.870000000000000e-05 -7.670000000459254e-06 PASS
Hartree energy 1.818233952000000e+01 1.818233000000000e+01 9.090000000000000e-05 9.519999998985895e-06 PASS
Int[n*v_xc] -6.191485850000000e+00 -6.191502320000000e+00 1.780000000000000e-05 1.646999999938004e-05 PASS
Exchange energy -3.445715390000000e+00 -3.445722830000000e+00 9.010000000000000e-06 7.439999999636626e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.925532990000000e+00 7.925444940000000e+00 1.020000000000000e-04 8.804999999956209e-05 PASS
External energy -4.359027881000000e+01 -4.359014637000000e+01 1.550000000000000e-04 -1.324400000015657e-04 PASS
Eigenvalue 1 -1.070271000000000e+00 -1.070268000000000e+00 5.500000000000000e-06 -2.999999999975245e-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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