Input 02-ACBN0.01-nio.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2022a-mpi, foss-min-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 | -2.870867422300000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.377999996066137e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786652000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.786000000147396e-05 | PASS |
| Hartree energy | 8.788829191000001e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 1.800000006824121e-07 | 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 | 1.886451545900000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -6.500000040432496e-07 | PASS |
| External energy | -3.507320578800000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 4.099999841855606e-07 | PASS |
| Hubbard energy | 1.475019000000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 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 | -1.500000000000000e-06 | 2.750000000000000e-06 | 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 | 9.732669200000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.079999999986647e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782600000000e-01 | 9.951790500000000e-01 | 1.080000000000000e-06 | -7.899999999727569e-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) | -1.343727160000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -8.605565599999998e-05 | PASS |
| Force 1 (y) | -8.221446000000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -7.514453999999998e-06 | PASS |
| Force 1 (z) | 2.155083880000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.024783599999997e-05 | PASS |
| Force 2 (x) | 7.091795019999999e-05 | 8.090022100000001e-05 | 2.660000000000000e-05 | -9.982270800000019e-06 | PASS |
| Force 2 (y) | -2.037434480000000e-04 | -2.074808960000000e-04 | 6.030000000000000e-05 | 3.737448000000021e-06 | PASS |
| Force 2 (z) | 1.339634240000000e-04 | 4.329373600000000e-05 | 1.750000000000000e-04 | 9.066968800000000e-05 | PASS |
| Force 3 (x) | 3.171814900000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.583427500000000e-05 | PASS |
| Force 3 (y) | 1.429740740000000e-04 | 1.384697360000000e-04 | 6.810000000000000e-05 | 4.504337999999987e-06 | PASS |
| Force 3 (z) | -1.747208070000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.844656400000000e-05 | PASS |
| Force 4 (x) | 3.173661630000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.574485470000002e-05 | PASS |
| Force 4 (y) | 1.429838330000000e-04 | 1.380823040000000e-04 | 6.760000000000000e-05 | 4.901529000000000e-06 | PASS |
| Force 4 (z) | -1.747510050000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.857289399999999e-05 | PASS |