Input 02-ACBN0.01-nio.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run 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 | -2.870867349400000e+02 | -2.870867560100000e+02 | 3.600000000000000e-05 | 2.107000000250991e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725784011000000e+01 | -3.725793438000000e+01 | 8.980000000000000e-05 | 9.427000000528096e-05 | FAIL |
| Hartree energy | 8.788829324000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 1.509999989934840e-06 | PASS |
| Exchange energy | -3.401705353000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | -1.900000015098158e-07 | PASS |
| Correlation energy | -2.008706070000000e+00 | -2.008706005000000e+00 | 1.160000000000000e-07 | -6.500000004905360e-08 | PASS |
| Kinetic energy | 1.886451552600000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | 1.999998744395270e-08 | PASS |
| External energy | -3.507320600400000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | -1.750000024003384e-06 | PASS |
| Hubbard energy | 1.475021400000000e-01 | 1.475011600000000e-01 | 9.850000000000001e-07 | 9.800000000115272e-07 | 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 | 1.000000000000000e-06 | 1.100000000000000e-06 | -1.000000000000000e-06 | PASS |
| Occupation Ni2 down 3d4 | 9.732664500000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.550000000016816e-06 | FAIL |
| Occupation Ni2 down 3d5 | 9.951779400000000e-01 | 9.951790500000000e-01 | 9.240000000000000e-07 | -1.109999999915345e-06 | FAIL |
| Ueff 3d Ni1 | 5.466700000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | -2.000000000057511e-06 | PASS |
| Ueff 3d Ni2 | 5.466700000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | -2.000000000057511e-06 | PASS |
| U 3d Ni1 | 8.097610000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | -1.000000000028756e-06 | PASS |
| U 3d Ni2 | 8.097610000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | -1.000000000028756e-06 | 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 | 8.556490000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | -2.000000000057511e-06 | PASS |
| Kanamori U Ni2 | 8.556490000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | -2.000000000057511e-06 | PASS |
| Kanamori Up Ni1 | 6.817920000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | -3.000000000086267e-06 | PASS |
| Kanamori Up Ni2 | 6.817930000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | -2.000000000057511e-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 | -2.049496000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | -9.999999996956888e-07 | PASS |
| Eigenvalue 8 | -1.943325000000000e+00 | -1.943326000000000e+00 | 9.720000000000000e-06 | 9.999999999177334e-07 | PASS |
| Eigenvalue 16 | -8.479050000000000e-01 | -8.479060000000000e-01 | 4.240000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 17 | -8.455360000000000e-01 | -8.455380000000000e-01 | 4.230000000000000e-05 | 2.000000000057511e-06 | PASS |
| Force 1 (x) | 6.827363860000000e-05 | -4.831706000000000e-05 | 4.320000000000000e-04 | 1.165906986000000e-04 | PASS |
| Force 1 (y) | -1.518550420000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.715503599999999e-05 | PASS |
| Force 1 (z) | 8.512218640000000e-05 | 1.652605520000000e-04 | 3.650000000000000e-04 | -8.013836560000002e-05 | PASS |
| Force 2 (x) | -2.511405340000000e-04 | -2.034642000000000e-04 | 1.350000000000000e-04 | -4.767633399999999e-05 | PASS |
| Force 2 (y) | 1.701999490000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 2.328991800000000e-05 | PASS |
| Force 2 (z) | 8.002562350000000e-05 | 4.329373600000000e-05 | 1.170000000000000e-04 | 3.673188750000000e-05 | PASS |
| Force 3 (x) | 9.135879160000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -3.619363240000000e-05 | PASS |
| Force 3 (y) | -9.219907200000000e-06 | -3.609578200000000e-05 | 8.650000000000000e-05 | 2.687587480000000e-05 | PASS |
| Force 3 (z) | -8.259798120000000e-05 | -1.062742430000000e-04 | 1.260000000000000e-04 | 2.367626180000001e-05 | PASS |
| Force 4 (x) | 9.150810410000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -3.597336690000002e-05 | PASS |
| Force 4 (y) | -9.124999630000000e-06 | -3.611424380000000e-05 | 8.650000000000000e-05 | 2.698924417000000e-05 | PASS |
| Force 4 (z) | -8.254982880000000e-05 | -1.061781110000000e-04 | 1.260000000000000e-04 | 2.362828220000001e-05 | PASS |