Input 02-ACBN0.01-nio.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2022a-mpi, foss-full-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 | -2.870867437500000e+02 | -2.870867560100000e+02 | 3.600000000000000e-05 | 1.226000000542626e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786768000000e+01 | -3.725793438000000e+01 | 8.980000000000000e-05 | 6.670000000497112e-05 | PASS |
| Hartree energy | 8.788829257000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 8.399999984476381e-07 | PASS |
| Exchange energy | -3.401705373000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | -3.900000038470353e-07 | PASS |
| Correlation energy | -2.008706060000000e+00 | -2.008706005000000e+00 | 1.160000000000000e-07 | -5.500000010982831e-08 | 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 | 1.475018900000000e-01 | 1.475011600000000e-01 | 9.850000000000001e-07 | 7.300000000043383e-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 | 9.732669600000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.040000000007701e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782300000001e-01 | 9.951790500000000e-01 | 9.240000000000000e-07 | -8.199999999014551e-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 | 8.556500000000000e-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 | -2.049496000000000e+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) | 1.755684920000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | 2.238855520000000e-04 | PASS |
| Force 1 (y) | -4.861444200000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | 2.608556400000000e-05 | PASS |
| Force 1 (z) | -1.236893330000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | -2.889498850000000e-04 | PASS |
| Force 2 (x) | -2.640475400000000e-04 | -2.034642000000000e-04 | 1.350000000000000e-04 | -6.058334000000001e-05 | PASS |
| Force 2 (y) | 1.156067590000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | -3.130327200000001e-05 | PASS |
| Force 2 (z) | 1.450952690000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 1.018015330000000e-04 | PASS |
| Force 3 (x) | 4.423691020000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -8.331551380000001e-05 | PASS |
| Force 3 (y) | -3.349905600000000e-05 | -3.609578200000000e-05 | 8.650000000000000e-05 | 2.596726000000000e-06 | PASS |
| Force 3 (z) | -1.070301780000000e-05 | -1.062742430000000e-04 | 1.260000000000000e-04 | 9.557122520000002e-05 | PASS |
| Force 4 (x) | 4.424213780000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -8.323933320000001e-05 | PASS |
| Force 4 (y) | -3.349326120000000e-05 | -3.611424380000000e-05 | 8.650000000000000e-05 | 2.620982600000001e-06 | PASS |
| Force 4 (z) | -1.070291820000000e-05 | -1.061781110000000e-04 | 1.260000000000000e-04 | 9.547519280000001e-05 | PASS |