Input 08-vdw_ts.01-gs.inp

Commits > Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 > Run GCI_foss_mpi_min_autotools: [foss2023a-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 -2.874881045000000e+01 -2.874881045000000e+01 1.440000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.568388320000000e+00 -7.568388320000000e+00 3.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.016731445000000e+01 5.016731445000000e+01 2.510000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -9.955933280000000e+00 -9.955933280000000e+00 4.980000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -6.711479800000000e+00 -6.711479799999999e+00 3.360000000000000e-06 -8.881784197001252e-16 PASS
Correlation energy -8.927828700000000e-01 -8.927826700000000e-01 4.460000000000000e-07 -2.000000000057511e-07 PASS
van der Waals energy -6.683500000000000e-04 -6.683500000000001e-04 3.340000000000000e-07 1.084202172485504e-19 PASS
Kinetic energy 2.076918003000000e+01 2.076918003000000e+01 1.040000000000000e-07 0.000000000000000e+00 PASS
External energy -1.187162645700000e+02 -1.187162645700000e+02 5.940000000000000e-08 -1.421085471520200e-14 PASS
Non-local energy -7.422824440000000e+00 -7.422824439999999e+00 3.710000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalue 1 up -9.313660000000000e-01 -9.313650000000000e-01 4.660000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 2 up -7.507440000000000e-01 -7.507460000000000e-01 3.750000000000000e-05 2.000000000057511e-06 PASS
Eigenvalue 3 up -4.910020000000000e-01 -4.910020000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.042370000000000e-01 -4.042370000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.026280000000000e-01 -4.026280000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.327950000000000e-01 -3.327950000000000e-01 1.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.661850000000000e-01 -2.661850000000000e-01 1.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.052390000000000e-01 -2.052390000000000e-01 1.030000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs