Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cuda_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 | -9.549903205000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.917359999997871e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622374350000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.475350000000322e-03 | PASS |
| Hartree energy | 1.636250322000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.869499999997970e-04 | PASS |
| Exchange energy | -1.640870074000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.381960000002465e-03 | PASS |
| Correlation energy | -1.854256180000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.420559999999904e-03 | PASS |
| Kinetic energy | 1.007494866200000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.360803999999405e-02 | PASS |
| External energy | -1.045744551000000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.844274000001178e-02 | PASS |
| Hubbard energy | 1.826953900000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.352999999997608e-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 | -3.201260000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.099999999999770e-04 | PASS |
| Eigenvalue 8 | 4.166900000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.185000000000006e-03 | PASS |
| Eigenvalue 16 | 1.418800000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.080000000000001e-03 | PASS |
| Eigenvalue 17 | 1.952540000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.900000000000239e-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) | 2.895437000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.597000000000186e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895514000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.682000000000077e-03 | PASS |
| Local Magnetic Moment (O1) | 3.100000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 3.100000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 3.100000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 3.100000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427958000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.544899999999966e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332388500000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 1.951800000000170e-04 | PASS |
| Force 1 (x) | 1.615832350000000e-11 | 1.981285490000000e-11 | 2.620000000000000e-11 | -3.654531400000000e-12 | PASS |
| Force 1 (y) | 1.616770040000000e-11 | 1.981604590000000e-11 | 2.620000000000000e-11 | -3.648345500000000e-12 | PASS |
| Force 1 (z) | -1.483315610000000e-12 | -3.991075180000000e-11 | 1.260000000000000e-10 | 3.842743619000000e-11 | PASS |
| Force 2 (x) | 1.617138460000000e-11 | 1.981678164000000e-11 | 2.620000000000000e-11 | -3.645397040000002e-12 | PASS |
| Force 2 (y) | 1.617194460000000e-11 | 1.981187866000000e-11 | 2.620000000000000e-11 | -3.639934060000002e-12 | PASS |
| Force 2 (z) | -1.476619540000000e-12 | -3.991394055000000e-11 | 1.260000000000000e-10 | 3.843732101000000e-11 | PASS |
| Force 3 (x) | 4.964356250000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 9.968307600000001e-05 | PASS |
| Force 3 (y) | 4.964356250000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | 9.968307600000001e-05 | PASS |
| Force 3 (z) | -4.964366940000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | -9.968393000000001e-05 | PASS |
| Force 4 (x) | -4.964356570000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -9.968309700000003e-05 | PASS |
| Force 4 (y) | -4.964356570000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | -9.968309700000003e-05 | PASS |
| Force 4 (z) | 4.964366970000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | 9.968388099999999e-05 | PASS |