Input 14-fullerene_unpacked.01-gs.inp

Commits > Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 > Run foss_mpi_autotools: [foss2022a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ion-ion energy 3.706617719650000e+03 3.706617719650000e+03 1.850000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.376144429500000e+02 -1.376144430000000e+02 2.130000000000000e-06 4.999998282073648e-08 PASS
Exchange energy -9.198639559999999e+01 -9.198639570000000e+01 4.600000000000000e-06 1.000000082740371e-07 PASS
Correlation energy -1.326966058000000e+01 -1.326966058000000e+01 7.700000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 2.253718760300000e+02 2.253718767400000e+02 9.969999999999999e-06 -7.099999947968172e-07 PASS
External energy -8.134092188080000e+03 -8.134092172240000e+03 2.120000000000000e-05 -1.583999983267859e-05 PASS
Eigenvalue 10 -6.567750000000000e-01 -6.567760000000000e-01 3.280000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue 20 -5.725500000000000e-01 -5.725500000000000e-01 2.860000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 30 -5.056710000000000e-01 -5.056710000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -3.932440000000000e-01 -3.932440000000000e-01 1.970000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -2.963710000000000e-01 -2.963710000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -2.250340000000000e-01 -2.250330000000000e-01 1.130000000000000e-05 -1.000000000001000e-06 PASS
Eigenvalue 70 -1.692230000000000e-01 -1.692220000000000e-01 8.460000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue 80 -1.584160000000000e-01 -1.584150000000000e-01 7.920000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue 90 -7.920400000000000e-02 -7.920300000000001e-02 3.960000000000000e-05 -9.999999999871223e-07 PASS
Eigenvalue 100 -6.398000000000000e-02 -6.397899999999999e-02 3.200000000000000e-05 -1.000000000001000e-06 PASS
Eigenvalue 110 7.529000000000000e-03 7.530000000000000e-03 3.770000000000000e-04 -1.000000000000133e-06 PASS
Eigenvalue 130 1.988150000000000e-01 1.988170000000000e-01 9.940000000000000e-06 -2.000000000002000e-06 PASS
Total energy -3.184216958700000e+02 -3.184216894050000e+02 7.430000000000000e-05 -6.465000012667588e-06 PASS
Eigenvalues sum -6.846079872999999e+01 -6.846081588499999e+01 7.169999999999999e-05 1.715499999477288e-05 PASS
Hartree energy 3.988937003570000e+03 3.988936987400000e+03 2.030000000000000e-05 1.616999952602782e-05 PASS
Eigenvalue 120 5.820900000000000e-02 5.820800000000001e-02 2.910000000000000e-05 9.999999999871223e-07 PASS
Compare to other inputs