Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_debug_autotools: [foss2023a-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 | -9.549912503000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.010340000002998e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622312620000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.537079999999971e-03 | PASS |
| Hartree energy | 1.636250095000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.846800000002702e-04 | PASS |
| Exchange energy | -1.640882373000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.504950000003731e-03 | PASS |
| Correlation energy | -1.854237450000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.439289999999760e-03 | PASS |
| Kinetic energy | 1.007493312900000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.376336999999239e-02 | PASS |
| External energy | -1.045742374100000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.866043000001127e-02 | PASS |
| Hubbard energy | 1.826943800000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.453999999999957e-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 | 4.163200000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.222000000000002e-03 | PASS |
| Eigenvalue 16 | 1.418820000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.082000000000003e-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) | 2.895567000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.727000000000150e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895565000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.733000000000100e-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 | -3.426919000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.440999999999975e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331954600000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.385700000000490e-04 | PASS |
| Force 1 (x) | 1.408352500000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | -3.543536360000000e-12 | PASS |
| Force 1 (y) | 1.405809940000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | -3.547460460000000e-12 | PASS |
| Force 1 (z) | -7.439346840000000e-12 | 1.223305860000000e-11 | 1.130000000000000e-10 | -1.967240544000000e-11 | PASS |
| Force 2 (x) | 1.412173010000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | -3.555743670000000e-12 | PASS |
| Force 2 (y) | 1.408998230000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | -3.553865330000000e-12 | PASS |
| Force 2 (z) | -7.449789750000001e-12 | 1.223235380000000e-11 | 1.130000000000000e-10 | -1.968214355000000e-11 | PASS |
| Force 3 (x) | -3.457272300000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.313252720000000e-04 | PASS |
| Force 3 (y) | -3.457272300000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.313252720000000e-04 | PASS |
| Force 3 (z) | 3.457273970000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 4.313255037000000e-04 | PASS |
| Force 4 (x) | 3.457272010000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.313252801000000e-04 | PASS |
| Force 4 (y) | 3.457272010000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.313252801000000e-04 | PASS |
| Force 4 (z) | -3.457272480000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -4.313255408000000e-04 | PASS |