| 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 |
-2.870867223100000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
1.763000000210013e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725784605000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
1.946000000430104e-05 |
PASS |
| Hartree energy |
8.788828427999999e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-7.450000012454439e-06 |
PASS |
| Exchange energy |
-3.401704915000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
4.189999998516214e-06 |
FAIL |
| Correlation energy |
-2.008706170000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-1.199999997147927e-07 |
FAIL |
| Kinetic energy |
1.886451293200000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-2.592000001300221e-05 |
FAIL |
| External energy |
-3.507320295000000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
2.878999998756626e-05 |
FAIL |
| Hubbard energy |
1.475022800000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
3.300000000205916e-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) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.100000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Occupation Ni2 down 3d4 |
9.732668000000000e-01 |
9.732669800000000e-01 |
7.500000000000000e-07 |
-1.800000000162782e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.951781800000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-1.199999999368373e-07 |
PASS |
| Ueff 3d Ni1 |
5.466710000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Ueff 3d Ni2 |
5.466710000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
-1.000000000028756e-06 |
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 |
6.817930000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
-2.000000000057511e-06 |
PASS |
| Kanamori Up Ni2 |
6.817940000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
-1.000000000028756e-06 |
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 |
-2.049494000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
1.000000000139778e-06 |
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) |
1.408899950000000e-05 |
-4.831706000000000e-05 |
2.010000000000000e-04 |
6.240605950000000e-05 |
PASS |
| Force 1 (y) |
-1.395433440000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-6.484333800000001e-05 |
PASS |
| Force 1 (z) |
1.199654000000000e-04 |
1.652605520000000e-04 |
2.600000000000000e-04 |
-4.529515200000002e-05 |
PASS |
| Force 2 (x) |
-2.355653590000000e-04 |
-2.034641960000000e-04 |
5.760000000000000e-05 |
-3.210116299999998e-05 |
PASS |
| Force 2 (y) |
1.735086180000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
2.659858700000000e-05 |
PASS |
| Force 2 (z) |
6.434591550000000e-05 |
4.329373600000000e-05 |
6.219999999999999e-05 |
2.105217950000000e-05 |
PASS |
| Force 3 (x) |
1.108056770000000e-04 |
1.275524240000000e-04 |
7.310000000000000e-05 |
-1.674674700000000e-05 |
PASS |
| Force 3 (y) |
-1.691872690000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
1.917705510000000e-05 |
PASS |
| Force 3 (z) |
-9.224280650000001e-05 |
-1.062742430000000e-04 |
1.020000000000000e-04 |
1.403143650000001e-05 |
PASS |
| Force 4 (x) |
1.106706830000000e-04 |
1.274814710000000e-04 |
7.290000000000000e-05 |
-1.681078800000002e-05 |
PASS |
| Force 4 (y) |
-1.704654720000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
1.906769660000001e-05 |
PASS |
| Force 4 (z) |
-9.206850930000000e-05 |
-1.061781110000000e-04 |
1.020000000000000e-04 |
1.410960170000000e-05 |
PASS |