Input 02-ACBN0.01-nio.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.870867406900000e+02 | -2.870867399400000e+02 | 4.710000000000000e-05 | -7.499999696847226e-07 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786100000000e+01 | -3.725786551000000e+01 | 3.660000000000000e-05 | 4.510000003676851e-06 | PASS |
| Hartree energy | 8.788829194000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 2.099999960591958e-07 | PASS |
| Exchange energy | -3.401705317000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | 1.699999998550084e-07 | PASS |
| Correlation energy | -2.008706050000000e+00 | -2.008706050000000e+00 | 1.000000000000000e-07 | 4.440892098500626e-16 | PASS |
| Kinetic energy | 1.886451544500000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | -7.900000014160469e-07 | PASS |
| External energy | -3.507320581100000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 1.799999722607026e-07 | PASS |
| Hubbard energy | 1.475019900000000e-01 | 1.475019500000000e-01 | 4.510000000000000e-07 | 4.000000000670134e-08 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.875656000000000e+00 | 1.875656000000000e+00 | 9.380000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni2) | -1.875656000000000e+00 | -1.875656000000000e+00 | 9.380000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) | -1.000000000000000e-06 | 0.000000000000000e+00 | 1.100000000000000e-06 | -1.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.100000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 9.732668700000000e-01 | 9.732669800000000e-01 | 7.500000000000000e-07 | -1.099999999976120e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.951782500000000e-01 | 9.951783000000000e-01 | 4.980000000000000e-07 | -4.999999991817106e-08 | PASS |
| Ueff 3d Ni1 | 5.466710000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | -1.000000000028756e-06 | PASS |
| Ueff 3d Ni2 | 5.466710000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | -1.000000000028756e-06 | PASS |
| U 3d Ni1 | 8.097620000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| U 3d Ni2 | 8.097620000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| J 3d Ni1 | 2.630900000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 0.000000000000000e+00 | PASS |
| J 3d Ni2 | 2.630900000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kanamori U Ni1 | 8.556500000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | -1.000000000028756e-06 | PASS |
| Kanamori U Ni2 | 8.556500000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | -1.000000000028756e-06 | PASS |
| Kanamori Up Ni1 | 6.817940000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | -1.000000000028756e-06 | PASS |
| Kanamori Up Ni2 | 6.817940000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | -1.000000000028756e-06 | PASS |
| Kanamori J Ni1 | 2.655100000000000e-02 | 2.655100000000001e-02 | 1.330000000000000e-05 | -3.469446951953614e-18 | PASS |
| Kanamori J Ni2 | 2.655100000000000e-02 | 2.655100000000001e-02 | 1.330000000000000e-05 | -3.469446951953614e-18 | 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 | -2.049494000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | 1.000000000139778e-06 | PASS |
| Eigenvalue 8 | -1.943326000000000e+00 | -1.943326000000000e+00 | 9.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Eigenvalue 16 | -8.479060000000000e-01 | -8.479060000000000e-01 | 4.240000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -8.455380000000000e-01 | -8.455380000000000e-01 | 4.230000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -4.950726430000000e-05 | -4.831706000000000e-05 | 2.010000000000000e-04 | -1.190204300000000e-06 | PASS |
| Force 1 (y) | -1.813020680000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -1.066020620000000e-04 | PASS |
| Force 1 (z) | 2.344423850000000e-04 | 1.652605520000000e-04 | 2.600000000000000e-04 | 6.918183299999998e-05 | PASS |
| Force 2 (x) | -8.388506890000000e-05 | -2.034641960000000e-04 | 5.760000000000000e-05 | 1.195791271000000e-04 | FAIL |
| Force 2 (y) | 1.731704780000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 2.626044700000001e-05 | PASS |
| Force 2 (z) | -8.216845400000001e-05 | 4.329373600000000e-05 | 6.219999999999999e-05 | -1.254621900000000e-04 | FAIL |
| Force 3 (x) | 6.659900200000000e-05 | 1.275524240000000e-04 | 7.310000000000000e-05 | -6.095342200000001e-05 | PASS |
| Force 3 (y) | 4.084005580000000e-06 | -3.609578200000000e-05 | 8.650000000000000e-05 | 4.017978758000000e-05 | PASS |
| Force 3 (z) | -7.605504660000000e-05 | -1.062742430000000e-04 | 1.020000000000000e-04 | 3.021919640000001e-05 | PASS |
| Force 4 (x) | 6.679333110000001e-05 | 1.274814710000000e-04 | 7.290000000000000e-05 | -6.068813990000002e-05 | PASS |
| Force 4 (y) | 4.047584400000000e-06 | -3.611424380000000e-05 | 8.650000000000000e-05 | 4.016182820000001e-05 | PASS |
| Force 4 (z) | -7.621888389999999e-05 | -1.061781110000000e-04 | 1.020000000000000e-04 | 2.995922710000001e-05 | PASS |