Input 14-fullerene_unpacked.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.184210515000000e+02 |
-3.184209376000000e+02 |
1.400000000000000e-04 |
-1.138999999739099e-04 |
PASS |
| Ion-ion energy |
3.706617719650000e+03 |
3.706617719650000e+03 |
1.850000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.846068938000001e+01 |
-6.846060093000000e+01 |
2.500000000000000e-04 |
-8.845000000690106e-05 |
PASS |
| Hartree energy |
3.988936438030000e+03 |
3.988936413230000e+03 |
2.750000000000000e-05 |
2.480000011928496e-05 |
PASS |
| Int[n*v_xc] |
-1.376143170500000e+02 |
-1.376143173200000e+02 |
3.120000000000000e-06 |
2.700000152344728e-07 |
PASS |
| Exchange energy |
-9.198630438000001e+01 |
-9.198630448000000e+01 |
2.160000000000000e-06 |
9.999999406318238e-08 |
PASS |
| Correlation energy |
-1.326965641000000e+01 |
-1.326965642500000e+01 |
9.350000000000000e-08 |
1.500000124110556e-08 |
PASS |
| Kinetic energy |
2.253708484100000e+02 |
2.253708492800000e+02 |
1.270000000000000e-05 |
-8.700000080352766e-07 |
PASS |
| External energy |
-8.134090048580000e+03 |
-8.134090046159999e+03 |
5.510000000000000e-05 |
-2.420000782876741e-06 |
PASS |
| Eigenvalue 10 |
-6.567760000000000e-01 |
-6.567760000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
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 |
-2.250330000000000e-01 |
-2.250330000000000e-01 |
1.130000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-1.692220000000000e-01 |
-1.692220000000000e-01 |
8.460000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 80 |
-1.584150000000000e-01 |
-1.584150000000000e-01 |
7.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 90 |
-7.920300000000000e-02 |
-7.920300000000001e-02 |
3.960000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue 100 |
-6.397899999999999e-02 |
-6.397899999999999e-02 |
3.200000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 110 |
7.530000000000000e-03 |
7.530000000000000e-03 |
3.770000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 120 |
5.821000000000000e-02 |
5.821050000000000e-02 |
5.500000000000000e-07 |
-5.000000000005000e-07 |
PASS |
| Eigenvalue 130 |
1.988170000000000e-01 |
1.988170000000000e-01 |
9.940000000000000e-06 |
0.000000000000000e+00 |
PASS |