Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_omp_autotools: [intel2023a-serial]
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 | -9.549911482000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.000130000003765e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622325590000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.524110000000192e-03 | PASS |
| Hartree energy | 1.636249788000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.816099999984999e-04 | PASS |
| Exchange energy | -1.640880902000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.490240000001648e-03 | PASS |
| Correlation energy | -1.854239560000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.437179999999927e-03 | PASS |
| Kinetic energy | 1.007493392100000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375544999999079e-02 | PASS |
| External energy | -1.045742500800000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.864776000000745e-02 | PASS |
| Hubbard energy | 1.826945400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.438000000000052e-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 | 4.163400000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.220000000000007e-03 | PASS |
| Eigenvalue 16 | 1.418780000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.077999999999999e-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) | 2.895560000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.720000000000503e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895553000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.721000000000199e-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 | -3.427185000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.467599999999991e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331374500000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.965800000000463e-04 | PASS |
| Force 1 (x) | 1.226314590000000e-11 | 1.981285490000000e-11 | 2.620000000000000e-11 | -7.549709000000001e-12 | PASS |
| Force 1 (y) | 1.225524660000000e-11 | 1.981604590000000e-11 | 2.620000000000000e-11 | -7.560799300000000e-12 | PASS |
| Force 1 (z) | -6.451110689999999e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | -2.460035509999999e-11 | PASS |
| Force 2 (x) | 1.226445520000000e-11 | 1.981678164000000e-11 | 2.620000000000000e-11 | -7.552326440000001e-12 | PASS |
| Force 2 (y) | 1.226416460000000e-11 | 1.981187866000000e-11 | 2.620000000000000e-11 | -7.547714060000001e-12 | PASS |
| Force 2 (z) | -6.451151620000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | -2.459757564999999e-11 | PASS |
| Force 3 (x) | 1.187322630000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.780202860000000e-04 | PASS |
| Force 3 (y) | 1.187322630000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.780202860000000e-04 | PASS |
| Force 3 (z) | -1.187321770000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 2.780205870000000e-04 | PASS |
| Force 4 (x) | -1.187322870000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.780202730000000e-04 | PASS |
| Force 4 (y) | -1.187322870000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.780202730000000e-04 | PASS |
| Force 4 (z) | 1.187323060000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -2.780205100000000e-04 | PASS |