Input 14-carbon_dojo_psp8.01-gs.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss-cmake-zen4: [foss2023a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.561442994500000e+02 | -1.561442994500000e+02 | 7.810000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.863319188000000e+01 | -3.863319188000000e+01 | 1.930000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.205215187200000e+02 | 1.205215187200000e+02 | 1.210000000000000e-12 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -5.368034611000000e+01 | -5.368034611000000e+01 | 2.680000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.739973463000000e+01 | -4.739973463000000e+01 | 2.370000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.270200330000000e+00 | -3.270200700000000e+00 | 1.640000000000000e-06 | 3.699999999717818e-07 | PASS |
| Kinetic energy | 9.127824302000001e+01 | 9.127824302000001e+01 | 4.560000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -3.172741376500000e+02 | -3.172741376500000e+02 | 1.590000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.465031700000000e+01 | -1.465033000000000e+01 | 7.330000000000001e-05 | 1.300000000092894e-05 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.170859000000000e+01 | -1.170859000000000e+01 | 5.850000000000000e-05 | 1.776356839400250e-15 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.137143000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.481133000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | -2.999999999531155e-06 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.137143000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.481133000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | -2.999999999531155e-06 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.137142000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 1.000000000139778e-06 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.481133000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | -2.999999999531155e-06 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |