Input 02-ACBN0.01-nio.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-full]
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 | -2.870867421700000e+02 | -2.870867399400000e+02 | 4.710000000000000e-05 | -2.229999950031925e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786538000000e+01 | -3.725786551000000e+01 | 3.660000000000000e-05 | 1.300000036508209e-07 | PASS |
| Hartree energy | 8.788829251000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 7.799999934832158e-07 | PASS |
| Exchange energy | -3.401705369000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | -3.500000005374204e-07 | PASS |
| Correlation energy | -2.008706050000000e+00 | -2.008706050000000e+00 | 1.000000000000000e-07 | 4.440892098500626e-16 | PASS |
| Kinetic energy | 1.886451564800000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | 1.239999988911222e-06 | PASS |
| External energy | -3.507320601000000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | -1.810000014756952e-06 | PASS |
| Hubbard energy | 1.475019000000000e-01 | 1.475019500000000e-01 | 4.510000000000000e-07 | -5.000000000143778e-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) | 1.000000000000000e-06 | 0.000000000000000e+00 | 1.100000000000000e-06 | 1.000000000000000e-06 | PASS |
| Occupation Ni2 down 3d4 | 9.732668799999999e-01 | 9.732669800000000e-01 | 7.500000000000000e-07 | -1.000000000583867e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.951782200000000e-01 | 9.951783000000000e-01 | 4.980000000000000e-07 | -7.999999995789153e-08 | 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 | 8.556500000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | -1.000000000028756e-06 | 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) | -3.559435480000000e-05 | -4.831706000000000e-05 | 2.010000000000000e-04 | 1.272270520000000e-05 | PASS |
| Force 1 (y) | -1.481318550000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.343184899999999e-05 | PASS |
| Force 1 (z) | 1.822859700000000e-04 | 1.652605520000000e-04 | 2.600000000000000e-04 | 1.702541799999998e-05 | PASS |
| Force 2 (x) | -2.182178230000000e-04 | -2.034641960000000e-04 | 5.760000000000000e-05 | -1.475362699999999e-05 | PASS |
| Force 2 (y) | 1.740988690000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 2.718883800000000e-05 | PASS |
| Force 2 (z) | 4.559114870000000e-05 | 4.329373600000000e-05 | 6.219999999999999e-05 | 2.297412699999997e-06 | PASS |
| Force 3 (x) | 1.268797410000000e-04 | 1.275524240000000e-04 | 7.310000000000000e-05 | -6.726829999999912e-07 | PASS |
| Force 3 (y) | -1.300908180000000e-05 | -3.609578200000000e-05 | 8.650000000000000e-05 | 2.308670020000000e-05 | PASS |
| Force 3 (z) | -1.138983450000000e-04 | -1.062742430000000e-04 | 1.020000000000000e-04 | -7.624101999999992e-06 | PASS |
| Force 4 (x) | 1.269324380000000e-04 | 1.274814710000000e-04 | 7.290000000000000e-05 | -5.490330000000284e-07 | PASS |
| Force 4 (y) | -1.295793240000000e-05 | -3.611424380000000e-05 | 8.650000000000000e-05 | 2.315631140000000e-05 | PASS |
| Force 4 (z) | -1.139787740000000e-04 | -1.061781110000000e-04 | 1.020000000000000e-04 | -7.800662999999993e-06 | PASS |