Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_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 | -9.549907506000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.960369999996715e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622361620000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.488080000000227e-03 | PASS |
| Hartree energy | 1.636249154000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.752699999997276e-04 | PASS |
| Exchange energy | -1.640878580000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.467020000002435e-03 | PASS |
| Correlation energy | -1.854242790000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.433949999999795e-03 | PASS |
| Kinetic energy | 1.007493461400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.374851999999294e-02 | PASS |
| External energy | -1.045742632300000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.863461000000655e-02 | PASS |
| Hubbard energy | 1.826956400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.327999999999665e-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 | -3.201230000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.130000000000077e-04 | PASS |
| Eigenvalue 8 | 4.164400000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.210000000000004e-03 | PASS |
| Eigenvalue 16 | 1.418810000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.081000000000002e-03 | PASS |
| Eigenvalue 17 | 1.952600000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.960000000000022e-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) | 2.895528000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.688000000000471e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895553000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.721000000000199e-03 | PASS |
| Local Magnetic Moment (O1) | 1.200000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.200000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 1.200000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.200000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427206000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.469699999999996e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332029000000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.311300000000238e-04 | PASS |
| Force 1 (x) | 4.363100960000000e-11 | 1.981285490000000e-11 | 2.620000000000000e-11 | 2.381815470000000e-11 | PASS |
| Force 1 (y) | 4.363085010000000e-11 | 1.981604590000000e-11 | 2.620000000000000e-11 | 2.381480420000000e-11 | PASS |
| Force 1 (z) | -1.548898510000000e-10 | -3.991075180000000e-11 | 1.260000000000000e-10 | -1.149790992000000e-10 | PASS |
| Force 2 (x) | 4.363244450000000e-11 | 1.981678164000000e-11 | 2.620000000000000e-11 | 2.381566286000000e-11 | PASS |
| Force 2 (y) | 4.362992060000000e-11 | 1.981187866000000e-11 | 2.620000000000000e-11 | 2.381804194000000e-11 | PASS |
| Force 2 (z) | -1.548898560000000e-10 | -3.991394055000000e-11 | 1.260000000000000e-10 | -1.149759154500000e-10 | PASS |
| Force 3 (x) | 2.940840680000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -1.026684810000000e-04 | PASS |
| Force 3 (y) | 2.940840680000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -1.026684810000000e-04 | PASS |
| Force 3 (z) | -2.940846950000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 1.026680690000000e-04 | PASS |
| Force 4 (x) | -2.940841550000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 1.026684050000000e-04 | PASS |
| Force 4 (y) | -2.940841550000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 1.026684050000000e-04 | PASS |
| Force 4 (z) | 2.940850050000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -1.026678110000000e-04 | PASS |