Input 02-ACBN0.01-nio.inp
Commits >
Commit 8f70c6ee77762d8b3d61df63beb761c1a94f9b18 >
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 | -2.870867393200000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.668999999537846e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786671000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.766999999996415e-05 | PASS |
| Hartree energy | 8.788828957000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -2.160000008188945e-06 | PASS |
| Exchange energy | -3.401705322000000e+01 | -3.401705334000000e+01 | 5.260000000000000e-06 | 1.199999957179898e-07 | PASS |
| Correlation energy | -2.008706050000000e+00 | -2.008706005000000e+00 | 2.580000000000000e-07 | -4.499999972651381e-08 | PASS |
| Kinetic energy | 1.886451524900000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -2.750000021478627e-06 | PASS |
| External energy | -3.507320535400000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 4.750000016429112e-06 | PASS |
| Hubbard energy | 1.475018200000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 6.600000000134276e-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) | 1.000000000000000e-06 | 1.000000000000000e-06 | 1.100000000000000e-06 | -2.117582368135751e-22 | PASS |
| Occupation Ni2 down 3d4 | 9.732669400000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.059999999997174e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782700000000e-01 | 9.951790500000000e-01 | 1.080000000000000e-06 | -7.799999999225093e-07 | PASS |
| Ueff 3d Ni1 | 5.466720000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| Ueff 3d Ni2 | 5.466720000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 0.000000000000000e+00 | 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 | 8.556510000000001e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori U Ni2 | 8.556510000000001e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori Up Ni1 | 6.817950000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori Up Ni2 | 6.817950000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 0.000000000000000e+00 | 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 | -2.049495000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | 4.440892098500626e-16 | 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) | -1.371803130000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -8.886325300000000e-05 | PASS |
| Force 1 (y) | -8.265151540000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.951509399999998e-06 | PASS |
| Force 1 (z) | 2.183625270000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.310197499999999e-05 | PASS |
| Force 2 (x) | 7.672064150000000e-05 | 8.090022100000001e-05 | 2.170000000000000e-05 | -4.179579500000017e-06 | PASS |
| Force 2 (y) | -2.054094350000000e-04 | -2.074808955000000e-04 | 1.530000000000000e-05 | 2.071460500000004e-06 | PASS |
| Force 2 (z) | 1.302440420000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 8.695030600000000e-05 | PASS |
| Force 3 (x) | 3.017558320000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.737684080000000e-05 | PASS |
| Force 3 (y) | 1.440164040000000e-04 | 1.384697360000000e-04 | 7.370000000000000e-06 | 5.546667999999978e-06 | PASS |
| Force 3 (z) | -1.742060540000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.793181099999998e-05 | PASS |
| Force 4 (x) | 3.028408790000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.719738310000003e-05 | PASS |
| Force 4 (y) | 1.440445460000000e-04 | 1.380823040000000e-04 | 6.960000000000000e-06 | 5.962242000000017e-06 | PASS |
| Force 4 (z) | -1.744005150000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.822240400000001e-05 | PASS |