Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 7340c9717a63bb8691685536ab6dd281015dc066 >
Run foss_cmake: [foss2022a-mpi, foss-min-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 | -9.550195924000001e+01 | -9.550195915000000e+01 | 1.850000000000000e-06 | -9.000000034120603e-08 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.691807370000000e+00 | 3.691806580000000e+00 | 2.050000000000000e-06 | 7.900000000837792e-07 | PASS |
| Hartree energy | 1.645947717000000e+01 | 1.645947641000000e+01 | 2.160000000000000e-06 | 7.599999989338357e-07 | PASS |
| Exchange energy | -1.646773456000000e+01 | -1.646773470000000e+01 | 1.190000000000000e-06 | 1.400000009255109e-07 | PASS |
| Correlation energy | -1.849676880000000e+00 | -1.849676800000000e+00 | 9.250000000000000e-07 | -8.000000017993614e-08 | PASS |
| Kinetic energy | 1.009921229100000e+02 | 1.009921218700000e+02 | 2.930000000000000e-06 | 1.040000000784858e-06 | PASS |
| External energy | -1.048625880100000e+02 | -1.048625862800000e+02 | 4.380000000000000e-06 | -1.729999993926867e-06 | PASS |
| Hubbard energy | 1.827931100000000e-01 | 1.827931000000000e-01 | 9.140000000000000e-08 | 1.000000002249202e-08 | 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 | -3.203550000000000e-01 | -3.203580000000000e-01 | 1.600000000000000e-05 | 2.999999999975245e-06 | PASS |
| Eigenvalue 8 | 5.405700000000000e-02 | 5.404800000000000e-02 | 5.610000000000000e-05 | 9.000000000002062e-06 | PASS |
| Eigenvalue 16 | 1.274660000000000e-01 | 1.274740000000000e-01 | 2.530000000000000e-05 | -8.000000000008001e-06 | PASS |
| Eigenvalue 17 | 1.941930000000000e-01 | 1.941910000000000e-01 | 1.210000000000000e-05 | 2.000000000002000e-06 | 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) | 2.850612000000000e+00 | 2.850612000000000e+00 | 1.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni2) | -2.850613000000000e+00 | -2.850612000000000e+00 | 1.430000000000000e-05 | -1.000000000139778e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | -1.642216300000000e-01 | -1.642220000000000e-01 | 8.209999999999999e-06 | 3.699999999995374e-07 | PASS |
| Occupation Ni2 up-down 3d5 | -4.311367400000000e-01 | -4.311370800000000e-01 | 4.200000000000000e-06 | 3.399999999875725e-07 | PASS |
| Force 1 (x) | 6.987772380000000e-13 | 6.044312350000000e-13 | 6.620000000000000e-12 | 9.434600300000002e-14 | PASS |
| Force 1 (y) | 6.934158510000000e-13 | 6.027895000000000e-13 | 6.620000000000000e-12 | 9.062635099999997e-14 | PASS |
| Force 1 (z) | -5.099210510000000e-12 | 1.280813500000000e-13 | 1.170000000000000e-10 | -5.227291860000000e-12 | PASS |
| Force 2 (x) | 7.015025220000000e-13 | 6.026180899999999e-13 | 6.620000000000000e-12 | 9.888443200000009e-14 | PASS |
| Force 2 (y) | 7.074012410000000e-13 | 6.048425450000000e-13 | 6.620000000000000e-12 | 1.025586960000000e-13 | PASS |
| Force 2 (z) | -5.088463490000000e-12 | 1.401213000000000e-13 | 1.170000000000000e-10 | -5.228584790000000e-12 | PASS |
| Force 3 (x) | 2.901626530000000e-07 | 1.229849220000000e-07 | 2.120000000000000e-07 | 1.671777310000000e-07 | PASS |
| Force 3 (y) | 2.901626530000000e-07 | 1.229849210000000e-07 | 2.120000000000000e-07 | 1.671777320000000e-07 | PASS |
| Force 3 (z) | -2.901345260000000e-07 | -1.229675720000000e-07 | 2.120000000000000e-07 | -1.671669540000000e-07 | PASS |
| Force 4 (x) | -2.901640530000000e-07 | -1.229870900000000e-07 | 2.120000000000000e-07 | -1.671769630000000e-07 | PASS |
| Force 4 (y) | -2.901640540000000e-07 | -1.229870900000000e-07 | 2.120000000000000e-07 | -1.671769640000000e-07 | PASS |
| Force 4 (z) | 2.901447140000000e-07 | 1.229815050000000e-07 | 2.120000000000000e-07 | 1.671632090000000e-07 | PASS |