Input 02-ACBN0.01-nio.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_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 | -2.870867441800000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.183000000537504e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725787125000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.313000000091051e-05 | PASS |
| Hartree energy | 8.788829069000001e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -1.040000000784858e-06 | PASS |
| Exchange energy | -3.401705340000000e+01 | -3.401705334000000e+01 | 5.260000000000000e-06 | -6.000000496442226e-08 | PASS |
| Correlation energy | -2.008706060000000e+00 | -2.008706005000000e+00 | 2.580000000000000e-07 | -5.500000010982831e-08 | PASS |
| Kinetic energy | 1.886451538600000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -1.380000014705729e-06 | PASS |
| External energy | -3.507320558000000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 2.489999985755276e-06 | PASS |
| Hubbard energy | 1.475017900000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 6.300000000014627e-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 | 9.732669200000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.079999999986647e-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 | -2.049496000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | -9.999999996956888e-07 | 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) | -1.373754060000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -8.905834599999999e-05 | PASS |
| Force 1 (y) | -8.244419240000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.744186399999994e-06 | PASS |
| Force 1 (z) | 2.183291510000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.306859899999999e-05 | PASS |
| Force 2 (x) | 7.742397269999999e-05 | 8.090022100000001e-05 | 2.170000000000000e-05 | -3.476248300000019e-06 | PASS |
| Force 2 (y) | -2.062635250000000e-04 | -2.074808955000000e-04 | 1.530000000000000e-05 | 1.217370500000009e-06 | PASS |
| Force 2 (z) | 1.303716220000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 8.707788600000000e-05 | PASS |
| Force 3 (x) | 2.993781270000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.761461130000000e-05 | PASS |
| Force 3 (y) | 1.443334750000000e-04 | 1.384697360000000e-04 | 7.370000000000000e-06 | 5.863738999999969e-06 | PASS |
| Force 3 (z) | -1.743114940000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.803725099999999e-05 | PASS |
| Force 4 (x) | 3.001362030000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.746785070000002e-05 | PASS |
| Force 4 (y) | 1.443742420000000e-04 | 1.380823040000000e-04 | 6.960000000000000e-06 | 6.291938000000004e-06 | PASS |
| Force 4 (z) | -1.743892790000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.821116799999999e-05 | PASS |