| 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 |
-2.870867401300000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-1.899999801935337e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786270000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
2.810000005126767e-06 |
PASS |
| Hartree energy |
8.788829253000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
7.999999951380232e-07 |
PASS |
| Exchange energy |
-3.401705359000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-2.500000064742380e-07 |
PASS |
| Correlation energy |
-2.008706050000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Kinetic energy |
1.886451558300000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
5.899999848679727e-07 |
PASS |
| External energy |
-3.507320596000000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
-1.310000016019330e-06 |
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) |
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 |
9.951782500000000e-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 |
8.556510000000001e-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 |
-8.455370000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Force 1 (x) |
4.262212440000000e-05 |
-4.831706000000000e-05 |
2.010000000000000e-04 |
9.093918439999999e-05 |
PASS |
| Force 1 (y) |
-2.539637580000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-1.792637520000000e-04 |
PASS |
| Force 1 (z) |
2.095949780000000e-04 |
1.652605520000000e-04 |
2.600000000000000e-04 |
4.433442599999999e-05 |
PASS |
| Force 2 (x) |
-2.349662950000000e-04 |
-2.034641960000000e-04 |
5.760000000000000e-05 |
-3.150209899999997e-05 |
PASS |
| Force 2 (y) |
2.038645200000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
5.695448900000001e-05 |
PASS |
| Force 2 (z) |
3.304180190000000e-05 |
4.329373600000000e-05 |
6.219999999999999e-05 |
-1.025193410000000e-05 |
PASS |
| Force 3 (x) |
9.615743550000000e-05 |
1.275524240000000e-04 |
7.310000000000000e-05 |
-3.139498850000000e-05 |
PASS |
| Force 3 (y) |
2.503555480000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
6.113133679999999e-05 |
PASS |
| Force 3 (z) |
-1.212966160000000e-04 |
-1.062742430000000e-04 |
1.020000000000000e-04 |
-1.502237299999999e-05 |
PASS |
| Force 4 (x) |
9.618673460000000e-05 |
1.274814710000000e-04 |
7.290000000000000e-05 |
-3.129473640000002e-05 |
PASS |
| Force 4 (y) |
2.506368300000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
6.117792680000000e-05 |
PASS |
| Force 4 (z) |
-1.213401640000000e-04 |
-1.061781110000000e-04 |
1.020000000000000e-04 |
-1.516205299999999e-05 |
PASS |