Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-min-parallel: [intel2022a-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 | -9.549912311000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.008420000000456e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622317280000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.532420000000315e-03 | PASS |
| Hartree energy | 1.636249970000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.834299999998734e-04 | PASS |
| Exchange energy | -1.640881976000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.500980000002102e-03 | PASS |
| Correlation energy | -1.854238000000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438739999999772e-03 | PASS |
| Kinetic energy | 1.007493328600000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.376179999999749e-02 | PASS |
| External energy | -1.045742399000000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865794000001131e-02 | PASS |
| Hubbard energy | 1.826945100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.440999999998473e-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 | 4.163100000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.223000000000003e-03 | PASS |
| Eigenvalue 16 | 1.418790000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.079000000000000e-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) | 2.895566000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.726000000000454e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895562000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.730000000000125e-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 | -3.427093000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.458399999999976e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331466200000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.874100000000435e-04 | PASS |
| Force 1 (x) | 4.836423990000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.497643091000000e-11 | PASS |
| Force 1 (y) | 4.835459390000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.498058651000000e-11 | PASS |
| Force 1 (z) | -1.642038650000000e-11 | -3.991075180000000e-11 | 1.260000000000000e-10 | 2.349036530000000e-11 | PASS |
| Force 2 (x) | 4.842061720000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.497471992000000e-11 | PASS |
| Force 2 (y) | 4.834839480000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.497703918000000e-11 | PASS |
| Force 2 (z) | -1.641488900000000e-11 | -3.991394055000000e-11 | 1.260000000000000e-10 | 2.349905155000000e-11 | PASS |
| Force 3 (x) | 8.794706809999999e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.088054809000000e-04 | PASS |
| Force 3 (y) | 8.794706809999999e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.088054809000000e-04 | PASS |
| Force 3 (z) | -8.794702329999999e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.088057407000000e-04 | PASS |
| Force 4 (x) | -8.794707770000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.088054823000000e-04 | PASS |
| Force 4 (y) | -8.794707770000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.088054823000000e-04 | PASS |
| Force 4 (z) | 8.794705610000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.088057599000000e-04 | PASS |