| 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 |
-2.870867416500000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-1.709999992272060e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786496000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
5.500000028746399e-07 |
PASS |
| Hartree energy |
8.788829206000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
3.299999917771856e-07 |
PASS |
| Exchange energy |
-3.401705346000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-1.200000028234172e-07 |
PASS |
| Correlation energy |
-2.008706070000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-1.999999987845058e-08 |
PASS |
| Kinetic energy |
1.886451544700000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-7.700000139720942e-07 |
PASS |
| External energy |
-3.507320578700000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
4.199999921183917e-07 |
PASS |
| Hubbard energy |
1.475019300000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
-1.999999998947288e-08 |
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) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.100000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669000000000e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
-7.999999995789153e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782500000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-4.999999991817106e-08 |
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 |
8.556500000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-1.000000000028756e-06 |
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 |
-8.455370000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Force 1 (x) |
-7.887373989999999e-05 |
-1.164119300000000e-05 |
1.410000000000000e-04 |
-6.723254690000000e-05 |
PASS |
| Force 1 (y) |
-7.510928180000000e-05 |
-1.970539420000000e-04 |
1.180000000000000e-04 |
1.219446602000000e-04 |
FAIL |
| Force 1 (z) |
1.533099370000000e-04 |
1.882921100000000e-04 |
9.090000000000000e-05 |
-3.498217300000004e-05 |
PASS |
| Force 2 (x) |
-1.848982060000000e-04 |
-2.130952300000000e-04 |
4.700000000000000e-05 |
2.819702400000000e-05 |
PASS |
| Force 2 (y) |
1.458802630000000e-04 |
1.831455910000000e-04 |
3.990000000000000e-05 |
-3.726532799999999e-05 |
PASS |
| Force 2 (z) |
4.074370550000000e-05 |
3.380016920000000e-05 |
3.300000000000000e-05 |
6.943536299999999e-06 |
PASS |
| Force 3 (x) |
1.319313700000000e-04 |
1.124103930000000e-04 |
4.700000000000000e-05 |
1.952097699999999e-05 |
PASS |
| Force 3 (y) |
-3.538025760000000e-05 |
6.946981050000000e-06 |
3.920000000000000e-05 |
-4.232723865000001e-05 |
FAIL |
| Force 3 (z) |
-9.705924310000000e-05 |
-1.120500460000000e-04 |
3.330000000000000e-05 |
1.499080290000000e-05 |
PASS |
| Force 4 (x) |
1.318405760000000e-04 |
1.123260290000000e-04 |
4.690000000000000e-05 |
1.951454699999999e-05 |
PASS |
| Force 4 (y) |
-3.539072350000000e-05 |
6.961369200000001e-06 |
3.920000000000000e-05 |
-4.235209270000000e-05 |
FAIL |
| Force 4 (z) |
-9.699439980000000e-05 |
-1.120504020000000e-04 |
3.500000000000000e-05 |
1.505600219999999e-05 |
PASS |