Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_ppc_autotools: [foss2022a-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 | -9.549911917000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.004480000001308e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622317240000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.532460000000071e-03 | PASS |
| Hartree energy | 1.636250136000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.850899999986666e-04 | PASS |
| Exchange energy | -1.640881482000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.496040000001926e-03 | PASS |
| Correlation energy | -1.854238810000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.437929999999810e-03 | PASS |
| Kinetic energy | 1.007493439100000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375074999999981e-02 | PASS |
| External energy | -1.045742547500000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.864309000001185e-02 | PASS |
| Hubbard energy | 1.826944600000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.445999999998617e-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 | 1.418810000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.081000000000002e-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) | 2.895565000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.725000000000314e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895554000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.722000000000339e-03 | PASS |
| Local Magnetic Moment (O1) | -4.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -4.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -4.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -4.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427251000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.474199999999986e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331385900000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.954400000000357e-04 | PASS |
| Force 1 (x) | 2.451644670000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.736121023000000e-11 | PASS |
| Force 1 (y) | 2.446976100000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.736906980000000e-11 | PASS |
| Force 1 (z) | -8.785152580000000e-12 | -3.991075180000000e-11 | 1.260000000000000e-10 | 3.112559922000001e-11 | PASS |
| Force 2 (x) | 2.452100000000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.736468164000000e-11 | PASS |
| Force 2 (y) | 2.457126730000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.735475193000000e-11 | PASS |
| Force 2 (z) | -8.795792560000000e-12 | -3.991394055000000e-11 | 1.260000000000000e-10 | 3.111814799000000e-11 | PASS |
| Force 3 (x) | 1.917363920000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.050161570000000e-04 | PASS |
| Force 3 (y) | 1.917363920000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.050161570000000e-04 | PASS |
| Force 3 (z) | -1.917363090000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 2.050164550000000e-04 | PASS |
| Force 4 (x) | -1.917363970000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.050161630000000e-04 | PASS |
| Force 4 (y) | -1.917363970000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.050161630000000e-04 | PASS |
| Force 4 (z) | 1.917363260000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -2.050164900000000e-04 | PASS |