Input 02-ACBN0.01-nio.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss-serial-debug: [foss2023a-serial]
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 | -2.870867408800000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.513000000841203e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786488000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.950000000216505e-05 | PASS |
| Hartree energy | 8.788829164000001e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -9.000000034120603e-08 | PASS |
| Exchange energy | -3.401705328000000e+01 | -3.401705334000000e+01 | 5.260000000000000e-06 | 5.999999785899490e-08 | PASS |
| Correlation energy | -2.008706060000000e+00 | -2.008706005000000e+00 | 2.580000000000000e-07 | -5.500000010982831e-08 | PASS |
| Kinetic energy | 1.886451537800000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -1.460000021324959e-06 | PASS |
| External energy | -3.507320569500000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 1.339999982974405e-06 | PASS |
| Hubbard energy | 1.475019300000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 7.700000000110396e-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 | -1.500000000000000e-06 | 5.500000000000000e-07 | 5.000000000000001e-07 | PASS |
| Local Magnetic Moment (O2) | 1.000000000000000e-06 | 1.000000000000000e-06 | 1.100000000000000e-06 | -2.117582368135751e-22 | PASS |
| Occupation Ni2 down 3d4 | 9.732669100000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.090000000036895e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782400000000e-01 | 9.951790500000000e-01 | 1.080000000000000e-06 | -8.099999999622298e-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) | -1.400603820000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -9.174332199999999e-05 | PASS |
| Force 1 (y) | -7.938159110000001e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -4.681585100000003e-06 | PASS |
| Force 1 (z) | 2.183581580000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.309760599999999e-05 | PASS |
| Force 2 (x) | 8.452726899999999e-05 | 8.090022100000001e-05 | 2.170000000000000e-05 | 3.627047999999982e-06 | PASS |
| Force 2 (y) | -2.071400000000000e-04 | -2.074808955000000e-04 | 1.530000000000000e-05 | 3.408955000000133e-07 | PASS |
| Force 2 (z) | 1.236736310000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 8.037989500000000e-05 | PASS |
| Force 3 (x) | 2.776444530000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.978797870000000e-05 | PASS |
| Force 3 (y) | 1.432611490000000e-04 | 1.384697360000000e-04 | 7.370000000000000e-06 | 4.791412999999978e-06 | PASS |
| Force 3 (z) | -1.710132130000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.473897000000000e-05 | PASS |
| Force 4 (x) | 2.776866740000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.971280360000003e-05 | PASS |
| Force 4 (y) | 1.432604430000000e-04 | 1.380823040000000e-04 | 6.960000000000000e-06 | 5.178139000000011e-06 | PASS |
| Force 4 (z) | -1.710185760000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.484046499999999e-05 | PASS |