Input 02-ACBN0.01-nio.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
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 | -2.870867398300000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.617999998870800e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786953000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.485000000111540e-05 | PASS |
| Hartree energy | 8.788828841000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -3.320000004691792e-06 | PASS |
| Exchange energy | -3.401705310000000e+01 | -3.401705334000000e+01 | 5.260000000000000e-06 | 2.399999985414070e-07 | PASS |
| Correlation energy | -2.008706050000000e+00 | -2.008706005000000e+00 | 2.580000000000000e-07 | -4.499999972651381e-08 | PASS |
| Kinetic energy | 1.886451511200000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -4.119999999829815e-06 | PASS |
| External energy | -3.507320510100000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 7.279999977072293e-06 | PASS |
| Hubbard energy | 1.475017400000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 5.800000000000249e-07 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.875657000000000e+00 | 1.875656000000000e+00 | 9.380000000000000e-06 | 9.999999999177334e-07 | 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 | 9.732668900000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.110000000026368e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782500000000e-01 | 9.951790500000000e-01 | 1.080000000000000e-06 | -7.999999999119822e-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) | -1.375029890000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -8.918592899999998e-05 | PASS |
| Force 1 (y) | -8.262968660000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.929680599999994e-06 | PASS |
| Force 1 (z) | 2.184248830000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.316433099999997e-05 | PASS |
| Force 2 (x) | 7.701521960000000e-05 | 8.090022100000001e-05 | 2.170000000000000e-05 | -3.885001400000010e-06 | PASS |
| Force 2 (y) | -2.053550590000000e-04 | -2.074808955000000e-04 | 1.530000000000000e-05 | 2.125836500000002e-06 | PASS |
| Force 2 (z) | 1.301837180000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 8.688998199999999e-05 | PASS |
| Force 3 (x) | 3.020917940000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.734324460000000e-05 | PASS |
| Force 3 (y) | 1.439890060000000e-04 | 1.384697360000000e-04 | 7.370000000000000e-06 | 5.519269999999977e-06 | PASS |
| Force 3 (z) | -1.742632770000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.798903399999999e-05 | PASS |
| Force 4 (x) | 3.027859010000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.720288090000002e-05 | PASS |
| Force 4 (y) | 1.439957390000000e-04 | 1.380823040000000e-04 | 6.960000000000000e-06 | 5.913435000000019e-06 | PASS |
| Force 4 (z) | -1.743453240000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.816721299999999e-05 | PASS |