Input 09-vdw_ts_sc.01-gs.inp

Commits > Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.795415984000000e+01 -2.795415984000000e+01 1.400000000000000e-09 0.000000000000000e+00 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.910821930000000e+00 -7.910821930000001e+00 3.960000000000000e-07 8.881784197001252e-16 PASS
Hartree energy 4.896498763000000e+01 4.896498763000000e+01 2.450000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -9.686946590000000e+00 -9.686946590000000e+00 4.840000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -6.516570260000000e+00 -6.516570260000000e+00 3.260000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -8.839357000000000e-01 -8.839357000000000e-01 4.420000000000000e-06 0.000000000000000e+00 PASS
van der Waals energy -6.809700000000000e-04 -6.809699999999999e-04 3.400000000000000e-07 -1.084202172485504e-19 PASS
Kinetic energy 1.835032177000000e+01 1.835032177000000e+01 9.180000000000000e-08 0.000000000000000e+00 PASS
External energy -1.145041722300000e+02 -1.145041722300000e+02 5.730000000000000e-08 1.421085471520200e-14 PASS
Non-local energy -4.746547470000000e+00 -4.746547469999999e+00 2.370000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalue 1 up -1.032133000000000e+00 -1.032133000000000e+00 5.160000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 2 up -8.079160000000000e-01 -8.079160000000000e-01 4.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.924220000000000e-01 -4.924220000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.083890000000000e-01 -4.083890000000000e-01 2.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.061390000000000e-01 -4.061390000000000e-01 2.030000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.427380000000000e-01 -3.427380000000000e-01 1.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.571940000000000e-01 -2.571940000000000e-01 2.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.084800000000000e-01 -2.084800000000000e-01 1.040000000000000e-04 0.000000000000000e+00 PASS
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