Input 15-fullerene_stdlcao.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_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 | -3.406616895600000e+02 | -3.406616895700000e+02 | 1.700000000000000e-07 | 9.999951089412207e-09 | PASS |
| Ion-ion energy | 3.706617719650000e+03 | 3.706617719650000e+03 | 1.850000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.156265186000000e+01 | -7.156265186000000e+01 | 3.580000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.008939339470000e+03 | 4.008939339470000e+03 | 2.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.411688977700000e+02 | -1.411688977700000e+02 | 7.060000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -9.455699980999999e+01 | -9.455699980999999e+01 | 4.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.338931584000000e+01 | -1.338931584000000e+01 | 6.690000000000000e-08 | -1.776356839400250e-15 | PASS |
| Kinetic energy | 2.807354116300000e+02 | 2.807354116300000e+02 | 1.400000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -8.229007844880000e+03 | -8.229007844870001e+03 | 4.110000000000000e-07 | -9.998984751291573e-09 | PASS |
| Eigenvalue 10 | -6.008770000000000e-01 | -6.008770000000000e-01 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 20 | -5.222010000000000e-01 | -5.222010000000000e-01 | 2.610000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 30 | -4.493560000000000e-01 | -4.493560000000000e-01 | 2.250000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 40 | -3.757490000000000e-01 | -3.757490000000000e-01 | 1.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 50 | -2.951080000000000e-01 | -2.951080000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 60 | -2.613840000000000e-01 | -2.613840000000000e-01 | 1.310000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 70 | -2.188580000000000e-01 | -2.188580000000000e-01 | 1.090000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 80 | -1.967560000000000e-01 | -1.967560000000000e-01 | 9.839999999999999e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 90 | -1.476360000000000e-01 | -1.476360000000000e-01 | 7.380000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 100 | -1.244340000000000e-01 | -1.244340000000000e-01 | 6.220000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 110 | -5.402600000000000e-02 | -5.402600000000000e-02 | 2.700000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 120 | -9.917000000000000e-03 | -9.917000000000000e-03 | 4.960000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 130 | 1.189740000000000e-01 | 1.189740000000000e-01 | 5.950000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 140 | 1.809790000000000e-01 | 1.809790000000000e-01 | 9.050000000000000e-06 | 0.000000000000000e+00 | PASS |