Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -9.549908129000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.966600000007702e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622335290000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.514410000000080e-03 | PASS |
| Hartree energy | 1.636252449000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 2.082199999975387e-04 | PASS |
| Exchange energy | -1.640869530000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.376520000003552e-03 | PASS |
| Correlation energy | -1.854257960000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.418779999999842e-03 | PASS |
| Kinetic energy | 1.007495654200000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.352923999999689e-02 | PASS |
| External energy | -1.045745541200000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.834372000000428e-02 | PASS |
| Hubbard energy | 1.826942400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.467999999998139e-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 | -3.201260000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.099999999999770e-04 | PASS |
| Eigenvalue 8 | 4.167100000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.183000000000004e-03 | PASS |
| Eigenvalue 16 | 1.418790000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.079000000000000e-03 | PASS |
| Eigenvalue 17 | 1.952540000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.900000000000239e-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) | 2.895424000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.584000000000589e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895509000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.677000000000266e-03 | PASS |
| Local Magnetic Moment (O1) | 3.300000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 3.300000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 3.300000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 3.300000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.428123000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.561400000000024e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332365200000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 1.975100000000118e-04 | PASS |
| Force 1 (x) | -4.006270160000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -2.381912506000000e-11 | PASS |
| Force 1 (y) | -3.998631140000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -2.381467704000000e-11 | PASS |
| Force 1 (z) | 7.506916240000000e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | 1.149799142000000e-10 | PASS |
| Force 2 (x) | -3.996928210000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -2.381370985000000e-11 | PASS |
| Force 2 (y) | -4.004009300000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -2.381588796000000e-11 | PASS |
| Force 2 (z) | 7.506142400000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | 1.149753645500000e-10 | PASS |
| Force 3 (x) | 5.186732560000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 1.219207070000000e-04 | PASS |
| Force 3 (y) | 5.186732560000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 1.219207070000000e-04 | PASS |
| Force 3 (z) | -5.186735550000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | -1.219207910000001e-04 | PASS |
| Force 4 (x) | -5.186732480000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -1.219206880000000e-04 | PASS |
| Force 4 (y) | -5.186732480000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -1.219206880000000e-04 | PASS |
| Force 4 (z) | 5.186734050000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | 1.219205890000000e-04 | PASS |