Input 02-ACBN0.01-nio.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_opt_autotools: [foss2023a-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 | -2.870867415300000e+02 | -2.870867560100000e+02 | 3.600000000000000e-05 | 1.448000000436878e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786660000000e+01 | -3.725793438000000e+01 | 8.980000000000000e-05 | 6.778000000196016e-05 | PASS |
| Hartree energy | 8.788829420000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 2.469999998311323e-06 | PASS |
| Exchange energy | -3.401705437000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | -1.029999999957454e-06 | PASS |
| Correlation energy | -2.008706030000000e+00 | -2.008706005000000e+00 | 1.160000000000000e-07 | -2.499999984806323e-08 | PASS |
| Kinetic energy | 1.886451609800000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | 5.740000005971524e-06 | PASS |
| External energy | -3.507320656400000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | -7.349999975758692e-06 | PASS |
| Hubbard energy | 1.475019000000000e-01 | 1.475011600000000e-01 | 9.850000000000001e-07 | 7.399999999990747e-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 | 9.732670600000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -9.400000000603370e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.951783400000001e-01 | 9.951790500000000e-01 | 9.240000000000000e-07 | -7.099999999038431e-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) | -1.269055160000000e-06 | -4.831706000000000e-05 | 4.320000000000000e-04 | 4.704800484000000e-05 | PASS |
| Force 1 (y) | -1.725518900000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -9.785188400000000e-05 | PASS |
| Force 1 (z) | 1.663765160000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 1.115963999999989e-06 | PASS |
| Force 2 (x) | -2.279490090000000e-04 | -2.034642000000000e-04 | 1.350000000000000e-04 | -2.448480899999998e-05 | PASS |
| Force 2 (y) | 1.832596690000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 3.634963800000000e-05 | PASS |
| Force 2 (z) | 4.802916180000000e-05 | 4.329373600000000e-05 | 1.170000000000000e-04 | 4.735425799999997e-06 | PASS |
| Force 3 (x) | 1.146072870000000e-04 | 1.275524240000000e-04 | 1.500000000000000e-04 | -1.294513700000000e-05 | PASS |
| Force 3 (y) | -5.361453010000000e-06 | -3.609578200000000e-05 | 8.650000000000000e-05 | 3.073432899000000e-05 | PASS |
| Force 3 (z) | -1.072109090000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -9.366659999999875e-07 | PASS |
| Force 4 (x) | 1.146107770000000e-04 | 1.274814710000000e-04 | 1.500000000000000e-04 | -1.287069400000002e-05 | PASS |
| Force 4 (y) | -5.346325980000000e-06 | -3.611424380000000e-05 | 8.650000000000000e-05 | 3.076791782000001e-05 | PASS |
| Force 4 (z) | -1.071947680000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -1.016656999999996e-06 | PASS |