Input 02-ACBN0.01-nio.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
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 | -2.870867426600000e+02 | -2.870867560100000e+02 | 3.970000000000000e-05 | 1.334999996061015e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786863000000e+01 | -3.725793438000000e+01 | 1.060000000000000e-04 | 6.575000000452746e-05 | PASS |
| Hartree energy | 8.788829081000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -9.200000050668677e-07 | PASS |
| Exchange energy | -3.401705325000000e+01 | -3.401705334000000e+01 | 5.260000000000000e-06 | 9.000000034120603e-08 | PASS |
| Correlation energy | -2.008706060000000e+00 | -2.008706005000000e+00 | 2.580000000000000e-07 | -5.500000010982831e-08 | PASS |
| Kinetic energy | 1.886451533700000e+02 | 1.886451552400000e+02 | 2.850000000000000e-05 | -1.870000005510519e-06 | PASS |
| External energy | -3.507320556600000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 2.629999983128073e-06 | PASS |
| Hubbard energy | 1.475018600000000e-01 | 1.475011600000000e-01 | 1.410000000000000e-06 | 7.000000000201290e-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 | 9.732669300000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | -1.070000000047422e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782700000000e-01 | 9.951790500000000e-01 | 1.080000000000000e-06 | -7.799999999225093e-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) | -1.365797060000000e-04 | -4.831706000000000e-05 | 4.320000000000000e-04 | -8.826264600000000e-05 | PASS |
| Force 1 (y) | -8.283871260000000e-05 | -7.470000600000000e-05 | 2.530000000000000e-04 | -8.138706599999997e-06 | PASS |
| Force 1 (z) | 2.181074650000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 5.284691299999999e-05 | PASS |
| Force 2 (x) | 7.595067280000000e-05 | 8.090022100000001e-05 | 2.170000000000000e-05 | -4.949548200000012e-06 | PASS |
| Force 2 (y) | -2.048258220000000e-04 | -2.074808955000000e-04 | 1.530000000000000e-05 | 2.655073500000012e-06 | PASS |
| Force 2 (z) | 1.302759710000000e-04 | 4.329373600000000e-05 | 1.170000000000000e-04 | 8.698223500000000e-05 | PASS |
| Force 3 (x) | 3.027692920000000e-05 | 1.275524240000000e-04 | 1.500000000000000e-04 | -9.727549480000000e-05 | PASS |
| Force 3 (y) | 1.438157230000000e-04 | 1.384697360000000e-04 | 7.370000000000000e-06 | 5.345986999999983e-06 | PASS |
| Force 3 (z) | -1.741332970000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -6.785905399999998e-05 | PASS |
| Force 4 (x) | 3.035210350000000e-05 | 1.274814710000000e-04 | 1.500000000000000e-04 | -9.712936750000002e-05 | PASS |
| Force 4 (y) | 1.438488110000000e-04 | 1.380823040000000e-04 | 6.960000000000000e-06 | 5.766507000000019e-06 | PASS |
| Force 4 (z) | -1.742501400000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -6.807202899999999e-05 | PASS |