Input 07-sic.01-gs.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run foss-cmake-zen4: [foss2023a-mpi, ci-foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 5.000000000000000e-01 | 2.500000000000000e+00 | 5.000000000000000e-01 | PASS |
| Total energy | -2.079834619000000e+01 | -2.079863452000000e+01 | 1.910000000000000e-04 | 2.883300000000588e-04 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358128580000000e+00 | -5.358280375000000e+00 | 1.360000000000000e-04 | 1.517949999998436e-04 | FAIL |
| Hartree energy | 1.803700668000000e+01 | 1.803741040000000e+01 | 2.890000000000000e-04 | -4.037200000013286e-04 | FAIL |
| Int[n*v_xc] | -5.879561820000000e+00 | -5.880130274999999e+00 | 4.850000000000000e-04 | 5.684549999989130e-04 | FAIL |
| Exchange energy | -3.282772750000000e+00 | -3.283067635000000e+00 | 2.440000000000000e-04 | 2.948850000001890e-04 | FAIL |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.808911190000000e+00 | 7.808949300000000e+00 | 1.200000000000000e-04 | -3.811000000020215e-05 | PASS |
| External energy | -4.336154520000000e+01 | -4.336200380000000e+01 | 2.710000000000000e-04 | 4.585999999946466e-04 | FAIL |
| Eigenvalue 1 | -1.050847000000000e+00 | -1.050868000000000e+00 | 1.980000000000000e-05 | 2.099999999982671e-05 | FAIL |
| Eigenvalue 2 | -5.427860000000000e-01 | -5.427870000000000e-01 | 2.710000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 3 | -5.427160000000000e-01 | -5.427440000000000e-01 | 3.080000000000000e-05 | 2.800000000002800e-05 | PASS |
| Eigenvalue 4 | -5.427149999999999e-01 | -5.427419999999999e-01 | 2.810000000000000e-05 | 2.699999999999925e-05 | PASS |