Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 >
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 | -9.549908200000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.967310000002499e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622372620000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.477080000000022e-03 | PASS |
| Hartree energy | 1.636251162000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.953499999984842e-04 | PASS |
| Exchange energy | -1.640866797000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.349190000001784e-03 | PASS |
| Correlation energy | -1.854261400000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.415339999999876e-03 | PASS |
| Kinetic energy | 1.007495550200000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.353963999999053e-02 | PASS |
| External energy | -1.045745473900000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.835044999999980e-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 | -3.201260000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.099999999999770e-04 | PASS |
| Eigenvalue 8 | 4.168500000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.169000000000004e-03 | PASS |
| Eigenvalue 16 | 1.418980000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.097999999999991e-03 | PASS |
| Eigenvalue 17 | 1.952520000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.880000000000219e-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) | 2.895371000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.531000000000287e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895525000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.693000000000282e-03 | PASS |
| Local Magnetic Moment (O1) | 6.200000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 6.200000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 6.200000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 6.200000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427217000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.470799999999972e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332265800000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.074500000000534e-04 | PASS |
| Force 1 (x) | -2.249882250000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | -7.201771110000000e-12 | PASS |
| Force 1 (y) | -2.250490120000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | -7.203760520000000e-12 | PASS |
| Force 1 (z) | 5.874511370000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | 4.651205510000000e-11 | PASS |
| Force 2 (x) | -2.248669790000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | -7.216586470000000e-12 | PASS |
| Force 2 (y) | -2.250983160000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | -7.213846720000000e-12 | PASS |
| Force 2 (z) | 5.872592310000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | 4.649356930000000e-11 | PASS |
| Force 3 (x) | 8.998258830000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 5.030733339999999e-04 | PASS |
| Force 3 (y) | 8.998258830000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 5.030733339999999e-04 | PASS |
| Force 3 (z) | -8.998259120000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | -5.030731480000000e-04 | PASS |
| Force 4 (x) | -8.998258780000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -5.030733180000000e-04 | PASS |
| Force 4 (y) | -8.998258780000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -5.030733180000000e-04 | PASS |
| Force 4 (z) | 8.998257940000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | 5.030729780000000e-04 | PASS |