| 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 |
-2.870867369300000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
3.010000057201978e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786182000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
3.689999999778593e-06 |
PASS |
| Hartree energy |
8.788829014000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-1.590000010764925e-06 |
PASS |
| Exchange energy |
-3.401705252000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
8.199999967928306e-07 |
PASS |
| Correlation energy |
-2.008706080000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-2.999999981767587e-08 |
PASS |
| Kinetic energy |
1.886451491200000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-6.119999994780301e-06 |
PASS |
| External energy |
-3.507320515900000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
6.699999971715442e-06 |
PASS |
| Hubbard energy |
1.475019900000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
4.000000000670134e-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) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669000000000e-01 |
9.732669800000000e-01 |
7.500000000000000e-07 |
-7.999999995789153e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782400000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-5.999999996841865e-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 |
8.556500000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-1.000000000028756e-06 |
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 |
-2.049495000000000e+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) |
-7.285943059999999e-05 |
-4.831706000000000e-05 |
2.010000000000000e-04 |
-2.454237059999999e-05 |
PASS |
| Force 1 (y) |
-1.813589270000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-1.066589210000000e-04 |
PASS |
| Force 1 (z) |
2.514098930000000e-04 |
1.652605520000000e-04 |
2.600000000000000e-04 |
8.614934099999996e-05 |
PASS |
| Force 2 (x) |
-1.988156400000000e-04 |
-2.034641960000000e-04 |
5.760000000000000e-05 |
4.648556000000028e-06 |
PASS |
| Force 2 (y) |
1.833107410000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
3.640071000000000e-05 |
PASS |
| Force 2 (z) |
1.821843850000000e-05 |
4.329373600000000e-05 |
6.219999999999999e-05 |
-2.507529750000000e-05 |
PASS |
| Force 3 (x) |
1.358458680000000e-04 |
1.275524240000000e-04 |
7.310000000000000e-05 |
8.293443999999998e-06 |
PASS |
| Force 3 (y) |
-1.039921850000000e-06 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
3.505586015000000e-05 |
PASS |
| Force 3 (z) |
-1.348327940000000e-04 |
-1.062742430000000e-04 |
1.020000000000000e-04 |
-2.855855100000000e-05 |
PASS |
| Force 4 (x) |
1.358292020000000e-04 |
1.274814710000000e-04 |
7.290000000000000e-05 |
8.347730999999972e-06 |
PASS |
| Force 4 (y) |
-9.118914060000000e-07 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
3.520235239400001e-05 |
PASS |
| Force 4 (z) |
-1.347955380000000e-04 |
-1.061781110000000e-04 |
1.020000000000000e-04 |
-2.861742699999999e-05 |
PASS |