| 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 |
-2.870867540700000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
1.940000004196918e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786733000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
6.704999999840311e-05 |
PASS |
| Hartree energy |
8.788829130000001e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-4.300000000512227e-07 |
PASS |
| Exchange energy |
-3.401705327000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
6.999999868639861e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
-5.500000010982831e-08 |
PASS |
| Kinetic energy |
1.886451538000000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-1.440000005459297e-06 |
PASS |
| External energy |
-3.507320566100000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.680000025316986e-06 |
PASS |
| Hubbard energy |
1.475019100000000e-01 |
1.475011600000000e-01 |
9.850000000000001e-07 |
7.500000000215667e-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 |
0.000000000000000e+00 |
1.100000000000000e-06 |
-1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
1.000000000000000e-06 |
1.000000000000000e-06 |
1.100000000000000e-06 |
-2.117582368135751e-22 |
PASS |
| Occupation Ni2 down 3d4 |
9.732666200000000e-01 |
9.732680000000000e-01 |
1.240000000000000e-06 |
-1.380000000050785e-06 |
FAIL |
| Occupation Ni2 down 3d5 |
9.951780400000000e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
-1.009999999967981e-06 |
FAIL |
| Ueff 3d Ni1 |
5.466700000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
-2.000000000057511e-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 |
8.556490000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-2.000000000057511e-06 |
PASS |
| Kanamori U Ni2 |
8.556490000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
-2.000000000057511e-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 |
-2.049495000000000e+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) |
-9.889602520000000e-05 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-5.057896520000000e-05 |
PASS |
| Force 1 (y) |
-1.792482010000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-1.045481950000000e-04 |
PASS |
| Force 1 (z) |
2.728551330000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
1.075945810000000e-04 |
PASS |
| Force 2 (x) |
-1.893294070000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
1.413479300000001e-05 |
PASS |
| Force 2 (y) |
1.815548370000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
3.464480599999999e-05 |
PASS |
| Force 2 (z) |
1.134373910000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
-3.194999690000000e-05 |
PASS |
| Force 3 (x) |
1.441556730000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
1.660324900000000e-05 |
PASS |
| Force 3 (y) |
-1.113410440000000e-06 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
3.498237156000000e-05 |
PASS |
| Force 3 (z) |
-1.421728960000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-3.589865299999999e-05 |
PASS |
| Force 4 (x) |
1.440697590000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
1.658828799999999e-05 |
PASS |
| Force 4 (y) |
-1.193225940000000e-06 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
3.492101786000000e-05 |
PASS |
| Force 4 (z) |
-1.420259760000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-3.584786500000000e-05 |
PASS |