Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -9.549911514000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.000450000001820e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622313980000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.535720000000243e-03 | PASS |
| Hartree energy | 1.636250219000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.859199999998395e-04 | PASS |
| Exchange energy | -1.640881619000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.497410000001594e-03 | PASS |
| Correlation energy | -1.854238660000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438079999999786e-03 | PASS |
| Kinetic energy | 1.007493426400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375201999999831e-02 | PASS |
| External energy | -1.045742538400000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.864400000000899e-02 | PASS |
| Hubbard energy | 1.826943300000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.459000000000101e-05 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -3.201220000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.139999999999810e-04 | PASS |
| Eigenvalue 8 | 4.163300000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.221000000000001e-03 | PASS |
| Eigenvalue 16 | 1.418790000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.079000000000000e-03 | PASS |
| Eigenvalue 17 | 1.952630000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.990000000000052e-04 | PASS |
| 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) | 2.895558000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.718000000000224e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895562000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.730000000000125e-03 | PASS |
| Local Magnetic Moment (O1) | 2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 2.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 2.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.426427000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.391799999999990e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331969400000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.370900000000509e-04 | PASS |
| Force 1 (x) | 5.624820230000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.418803467000000e-11 | PASS |
| Force 1 (y) | 5.627876250000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.418816965000000e-11 | PASS |
| Force 1 (z) | -1.967329280000000e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | 2.023745900000000e-11 | PASS |
| Force 2 (x) | 5.624936350000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.419184529000000e-11 | PASS |
| Force 2 (y) | 5.622623650000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.418925501000000e-11 | PASS |
| Force 2 (z) | -1.966138020000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | 2.025256035000000e-11 | PASS |
| Force 3 (x) | 8.799318230000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.087593667000000e-04 | PASS |
| Force 3 (y) | 8.799318230000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.087593667000000e-04 | PASS |
| Force 3 (z) | -8.799320060000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.087595634000000e-04 | PASS |
| Force 4 (x) | -8.799319350000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.087593665000000e-04 | PASS |
| Force 4 (y) | -8.799319350000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.087593665000000e-04 | PASS |
| Force 4 (z) | 8.799324000000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.087595760000000e-04 | PASS |