Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -1.207949299300000e+02 | -1.207949825000000e+02 | 9.740000000000000e-05 | 5.256999999403433e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.238906280000000e+00 | -7.238244120000000e+00 | 2.940000000000000e-04 | -6.621600000000782e-04 | FAIL |
| Hartree energy | 3.410201597000000e+01 | 3.410202852000000e+01 | 1.020000000000000e-05 | -1.255000000099926e-05 | FAIL |
| Exchange energy | -1.982098403000000e+01 | -1.982098414000000e+01 | 1.550000000000000e-06 | 1.099999984432998e-07 | PASS |
| Correlation energy | -1.999957800000000e+00 | -1.999958445000000e+00 | 3.360000000000000e-07 | 6.449999998547895e-07 | FAIL |
| Kinetic energy | 1.707187225400000e+02 | 1.707188108200000e+02 | 4.940000000000000e-05 | -8.828000002836234e-05 | FAIL |
| External energy | -2.140317172200000e+02 | -2.140318243600000e+02 | 6.090000000000000e-05 | 1.071400000114409e-04 | FAIL |
| Hubbard energy | 1.933143000000000e-01 | 1.932829600000000e-01 | 1.290000000000000e-05 | 3.133999999999082e-05 | FAIL |
| Total Magnetic Moment x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.850776000000000e+00 | 1.850770000000000e+00 | 9.250000000000000e-06 | 6.000000000172534e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.850776000000000e+00 | -1.850762000000000e+00 | 9.250000000000000e-06 | -1.399999999995849e-05 | FAIL |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.190000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.190000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 6.106400000000000e-04 | 6.105899999999999e-04 | 3.050000000000000e-07 | 5.000000000002832e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.716791700000000e-01 | -4.716748200000000e-01 | 9.850000000000001e-07 | -4.349999999986309e-06 | FAIL |
| Eigenvalue 1 | -6.638660000000000e-01 | -6.638410000000000e-01 | 3.320000000000000e-05 | -2.499999999994174e-05 | PASS |
| Eigenvalue 8 | -5.895070000000000e-01 | -5.894520000000000e-01 | 2.950000000000000e-05 | -5.500000000002725e-05 | FAIL |
| Eigenvalue 16 | -3.090810000000000e-01 | -3.090810000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -3.253600000000000e-02 | -3.253550000000000e-02 | 5.500000000000000e-07 | -5.000000000005000e-07 | PASS |