| 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 |
-2.870867408800000e+02 |
-2.870867560100000e+02 |
3.970000000000000e-05 |
1.513000000841203e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786488000000e+01 |
-3.725793438000000e+01 |
1.060000000000000e-04 |
6.950000000216505e-05 |
PASS |
| Hartree energy |
8.788829164000001e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-9.000000034120603e-08 |
PASS |
| Exchange energy |
-3.401705328000000e+01 |
-3.401705334000000e+01 |
5.260000000000000e-06 |
5.999999785899490e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706005000000e+00 |
2.580000000000000e-07 |
-5.500000010982831e-08 |
PASS |
| Kinetic energy |
1.886451537800000e+02 |
1.886451552400000e+02 |
2.850000000000000e-05 |
-1.460000021324959e-06 |
PASS |
| External energy |
-3.507320569500000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.339999982974405e-06 |
PASS |
| Hubbard energy |
1.475019300000000e-01 |
1.475011600000000e-01 |
1.410000000000000e-06 |
7.700000000110396e-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 |
-1.500000000000000e-06 |
2.750000000000000e-06 |
5.000000000000001e-07 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
1.000000000000000e-06 |
1.100000000000000e-06 |
-2.117582368135751e-22 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669100000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
-1.090000000036895e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782400000000e-01 |
9.951790500000000e-01 |
1.080000000000000e-06 |
-8.099999999622298e-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 |
-2.049496000000000e+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 |
-8.455380000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-1.400603820000000e-04 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-9.174332199999999e-05 |
PASS |
| Force 1 (y) |
-7.938159110000001e-05 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-4.681585100000003e-06 |
PASS |
| Force 1 (z) |
2.183581580000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
5.309760599999999e-05 |
PASS |
| Force 2 (x) |
8.452726899999999e-05 |
8.090022100000001e-05 |
2.660000000000000e-05 |
3.627047999999982e-06 |
PASS |
| Force 2 (y) |
-2.071400000000000e-04 |
-2.074808960000000e-04 |
6.030000000000000e-05 |
3.408960000000113e-07 |
PASS |
| Force 2 (z) |
1.236736310000000e-04 |
4.329373600000000e-05 |
1.750000000000000e-04 |
8.037989500000000e-05 |
PASS |
| Force 3 (x) |
2.776444530000000e-05 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-9.978797870000000e-05 |
PASS |
| Force 3 (y) |
1.432611490000000e-04 |
1.384697360000000e-04 |
6.810000000000000e-05 |
4.791412999999978e-06 |
PASS |
| Force 3 (z) |
-1.710132130000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-6.473897000000000e-05 |
PASS |
| Force 4 (x) |
2.776866740000000e-05 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-9.971280360000003e-05 |
PASS |
| Force 4 (y) |
1.432604430000000e-04 |
1.380823040000000e-04 |
6.760000000000000e-05 |
5.178139000000011e-06 |
PASS |
| Force 4 (z) |
-1.710185760000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-6.484046499999999e-05 |
PASS |