Input 10-fullerene.01-gs.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run intel_autotools: [intel2023a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.245067411600000e+02 -3.245067404600000e+02 6.810000000000000e-06 -6.999999868639861e-07 PASS
Ion-ion energy 3.706617770450000e+03 3.706617770450000e+03 1.850000000000000e-07 4.547473508864641e-13 PASS
Eigenvalues sum -1.076353196000000e+02 -1.076353197600000e+02 1.130000000000000e-05 1.599999990276046e-07 PASS
Hartree energy 3.954895867590000e+03 3.954895868660000e+03 9.079999999999999e-06 -1.070000053005060e-06 PASS
Int[n*v_xc] -1.336378627300000e+02 -1.336378627400000e+02 6.270000000000000e-07 1.000000793283107e-08 PASS
Exchange energy -8.915450140000000e+01 -8.915450140000000e+01 4.460000000000000e-06 0.000000000000000e+00 PASS
Correlation energy -1.307668575000000e+01 -1.307668575000000e+01 6.540000000000000e-08 0.000000000000000e+00 PASS
External energy -8.092410581260000e+03 -8.092410580160000e+03 2.500000000000000e-05 -1.100000190490391e-06 PASS
Kinetic energy 2.086213889900000e+02 2.086213886100000e+02 2.600000000000000e-06 3.799999888087768e-07 PASS
Eigenvalue 10 -8.124120000000000e-01 -8.124120000000000e-01 4.060000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -7.277580000000000e-01 -7.277580000000000e-01 3.640000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 30 -6.583960000000000e-01 -6.583960000000000e-01 3.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -5.466970000000000e-01 -5.466970000000000e-01 2.730000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -4.488440000000000e-01 -4.488440000000000e-01 2.240000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -3.829260000000000e-01 -3.829260000000000e-01 1.910000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -3.252930000000000e-01 -3.252930000000000e-01 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 80 -3.154940000000000e-01 -3.154940000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 90 -2.637790000000000e-01 -2.637790000000000e-01 1.320000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 100 -2.354010000000000e-01 -2.354010000000000e-01 1.180000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 110 -1.768440000000000e-01 -1.768440000000000e-01 8.840000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 120 -1.223390000000000e-01 -1.223390000000000e-01 6.120000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 130 2.635500000000000e-02 2.635500000000000e-02 1.320000000000000e-05 -3.469446951953614e-18 PASS
Eigenvalue 140 1.073400000000000e-01 1.070300000000000e-01 3.400000000000000e-04 3.100000000000047e-04 PASS
Partial charge 5 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 10 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 15 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 20 3.999000000000000e+00 3.999000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 25 3.997000000000000e+00 3.997000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 30 3.998000000000000e+00 3.998000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 35 3.999000000000000e+00 3.999000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 40 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 45 3.999000000000000e+00 3.999000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 50 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 55 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 60 3.999000000000000e+00 3.999000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Compare to other inputs