Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
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 | -9.549911427000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.999580000007995e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622323270000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.526430000000303e-03 | PASS |
| Hartree energy | 1.636250077000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.844999999995878e-04 | PASS |
| Exchange energy | -1.640881068000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.491900000000442e-03 | PASS |
| Correlation energy | -1.854239420000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.437319999999742e-03 | PASS |
| Kinetic energy | 1.007493471800000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.374747999999215e-02 | PASS |
| External energy | -1.045742595200000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.863832000000798e-02 | PASS |
| Hubbard energy | 1.826946100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.430999999998186e-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 | 4.163600000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.218000000000005e-03 | PASS |
| Eigenvalue 16 | 1.418820000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.082000000000003e-03 | PASS |
| Eigenvalue 17 | 1.952620000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.980000000000042e-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) | 2.895549000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.709000000000298e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895562000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.730000000000125e-03 | PASS |
| Local Magnetic Moment (O1) | 5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 5.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 5.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427033000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.452400000000012e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331981000000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.359300000000508e-04 | PASS |
| Force 1 (x) | 3.534496900000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.627835800000000e-11 | PASS |
| Force 1 (y) | 3.532092260000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.628395364000000e-11 | PASS |
| Force 1 (z) | -2.090461640000000e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | 1.900613540000000e-11 | PASS |
| Force 2 (x) | 3.535859070000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.628092257000000e-11 | PASS |
| Force 2 (y) | 3.532321460000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.627955720000000e-11 | PASS |
| Force 2 (z) | -2.089359120000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | 1.902034935000000e-11 | PASS |
| Force 3 (x) | 2.034495550000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -1.933029940000000e-04 | PASS |
| Force 3 (y) | 2.034495550000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -1.933029940000000e-04 | PASS |
| Force 3 (z) | -2.034495970000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 1.933031670000000e-04 | PASS |
| Force 4 (x) | -2.034495620000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 1.933029980000000e-04 | PASS |
| Force 4 (y) | -2.034495620000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 1.933029980000000e-04 | PASS |
| Force 4 (z) | 2.034496380000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -1.933031780000000e-04 | PASS |