Input 07-sic.01-gs.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 5.000000000000000e-01 2.500000000000000e+00 5.000000000000000e-01 PASS
Total energy -2.079880509000000e+01 -2.079863452000000e+01 1.910000000000000e-04 -1.705699999980936e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.358401940000000e+00 -5.358280375000000e+00 1.360000000000000e-04 -1.215650000006008e-04 PASS
Hartree energy 1.803767190000000e+01 1.803741040000000e+01 2.890000000000000e-04 2.614999999970280e-04 PASS
Int[n*v_xc] -5.880557380000000e+00 -5.880130274999999e+00 4.850000000000000e-04 -4.271050000008714e-04 PASS
Exchange energy -3.283288630000000e+00 -3.283067635000000e+00 2.440000000000000e-04 -2.209949999998351e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.809057130000000e+00 7.808949300000000e+00 1.200000000000000e-04 1.078300000001420e-04 PASS
External energy -4.336224760000000e+01 -4.336200380000000e+01 2.710000000000000e-04 -2.438000000068996e-04 PASS
Eigenvalue 1 -1.050886000000000e+00 -1.050868000000000e+00 1.980000000000000e-05 -1.800000000007351e-05 PASS
Eigenvalue 2 -5.427770000000000e-01 -5.427870000000000e-01 2.710000000000000e-05 1.000000000006551e-05 PASS
Eigenvalue 3 -5.427720000000000e-01 -5.427440000000000e-01 3.080000000000000e-05 -2.800000000002800e-05 PASS
Eigenvalue 4 -5.427670000000000e-01 -5.427419999999999e-01 2.810000000000000e-05 -2.500000000005276e-05 PASS
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