Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_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 | -9.549911975000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.005060000006665e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622316780000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.532920000000384e-03 | PASS |
| Hartree energy | 1.636250151000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.852400000004195e-04 | PASS |
| Exchange energy | -1.640881930000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.500520000003121e-03 | PASS |
| Correlation energy | -1.854238150000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438589999999795e-03 | PASS |
| Kinetic energy | 1.007493390400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375561999999775e-02 | PASS |
| External energy | -1.045742476300000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865021000000411e-02 | PASS |
| Hubbard energy | 1.826944100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.450999999998761e-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 | 1.418800000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.080000000000001e-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) | 2.895562000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.722000000000339e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895563000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.731000000000265e-03 | PASS |
| Local Magnetic Moment (O1) | 1.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 1.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427061000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.455199999999995e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331989600000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.350700000000039e-04 | PASS |
| Force 1 (x) | 3.826475340000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.598637956000000e-11 | PASS |
| Force 1 (y) | 3.828830020000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.598721588000000e-11 | PASS |
| Force 1 (z) | -2.179040360000000e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | 1.812034820000000e-11 | PASS |
| Force 2 (x) | 3.829144920000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.598763672000000e-11 | PASS |
| Force 2 (y) | 3.828061050000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.598381761000000e-11 | PASS |
| Force 2 (z) | -2.179380580000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | 1.812013475000000e-11 | PASS |
| Force 3 (x) | 2.813868620000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.686138628000000e-04 | PASS |
| Force 3 (y) | 2.813868620000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.686138628000000e-04 | PASS |
| Force 3 (z) | -2.813867980000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.686140842000000e-04 | PASS |
| Force 4 (x) | -2.813869390000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.686138661000000e-04 | PASS |
| Force 4 (y) | -2.813869390000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.686138661000000e-04 | PASS |
| Force 4 (z) | 2.813872340000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.686140926000000e-04 | PASS |