Input 03-ACBN0_restricted.02-lif_unpacked.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.420000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.430968445000000e+01 | -2.430972939000000e+01 | 1.220000000000000e-07 | 4.494000000221376e-05 | FAIL |
| Ion-ion energy | -1.442250723000000e+01 | -1.442250723000000e+01 | 7.210000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.496621820000000e+00 | -4.496861470000000e+00 | 2.250000000000000e-07 | 2.396500000001467e-04 | FAIL |
| Hartree energy | 8.278955290000001e+00 | 8.278887590000000e+00 | 4.140000000000000e-07 | 6.770000000067000e-05 | FAIL |
| Exchange energy | -4.382280390000000e+00 | -4.382265879999999e+00 | 2.190000000000000e-07 | -1.451000000063374e-05 | FAIL |
| Correlation energy | -4.934890700000000e-01 | -4.934883100000000e-01 | 2.470000000000000e-07 | -7.599999999885476e-07 | FAIL |
| Kinetic energy | 1.763293628000000e+01 | 1.763286828000000e+01 | 8.820000000000000e-08 | 6.799999999884676e-05 | FAIL |
| Hubbard energy | 5.469928000000000e-02 | 5.465877000000000e-02 | 2.730000000000000e-07 | 4.051000000000055e-05 | FAIL |
| Local Magnetic Moment (Li) | -8.310093099999999e-06 | 0.000000000000000e+00 | 1.000000000000000e-04 | -8.310093099999999e-06 | PASS |
| Local Magnetic Moment (F) | 8.310093099999999e-06 | 0.000000000000000e+00 | 1.000000000000000e-04 | 8.310093099999999e-06 | PASS |
| Occupation F down 2p2 | 1.923056240000000e+00 | 1.922801460000000e+00 | 4.810000000000000e-03 | 2.547799999998990e-04 | PASS |
| Occupation F down 2p3 | 1.923100980000000e+00 | 1.922801460000000e+00 | 4.810000000000000e-03 | 2.995199999999976e-04 | PASS |
| U2p F | 4.928780000000000e-01 | 4.928830000000000e-01 | 2.460000000000000e-05 | -5.000000000032756e-06 | PASS |
| Kanamori U | 8.575810000000000e-01 | 8.575900000000000e-01 | 4.290000000000000e-04 | -8.999999999925734e-06 | PASS |
| Kanamori Up | 7.756150000000001e-01 | 7.756240000000000e-01 | 3.880000000000000e-05 | -8.999999999925734e-06 | PASS |
| Kanamori J | 4.185600000000000e-02 | 4.185700000000001e-02 | 2.090000000000000e-05 | -1.000000000007939e-06 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.419880000000000e-01 | -9.419970000000000e-01 | 4.710000000000000e-05 | 8.999999999925734e-06 | PASS |
| Eigenvalue 3 | -4.096710000000000e-01 | -4.097020000000000e-01 | 2.050000000000000e-05 | 3.100000000000325e-05 | FAIL |
| Eigenvalue 4 | -4.096430000000000e-01 | -4.097020000000000e-01 | 2.050000000000000e-05 | 5.900000000003125e-05 | FAIL |
| Eigenvalue 5 | 2.830110000000000e-01 | 2.830530000000000e-01 | 1.420000000000000e-05 | -4.199999999998649e-05 | FAIL |