| 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 |
-2.870867417200000e+02 |
-2.870867560100000e+02 |
3.970000000000000e-05 |
1.428999996733182e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786617000000e+01 |
-3.725793438000000e+01 |
1.060000000000000e-04 |
6.821000000201138e-05 |
PASS |
| Hartree energy |
8.788829179000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
5.999999075356754e-08 |
PASS |
| Exchange energy |
-3.401705336000000e+01 |
-3.401705334000000e+01 |
5.260000000000000e-06 |
-2.000000165480742e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706005000000e+00 |
2.580000000000000e-07 |
-5.500000010982831e-08 |
PASS |
| Kinetic energy |
1.886451542800000e+02 |
1.886451552400000e+02 |
2.850000000000000e-05 |
-9.599999941656279e-07 |
PASS |
| External energy |
-3.507320574800000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
8.100000172817090e-07 |
PASS |
| Hubbard energy |
1.475019000000000e-01 |
1.475011600000000e-01 |
1.410000000000000e-06 |
7.399999999990747e-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 |
9.732669200000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
-1.079999999986647e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782600000000e-01 |
9.951790500000000e-01 |
1.080000000000000e-06 |
-7.899999999727569e-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) |
-1.343199980000000e-04 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-8.600293800000000e-05 |
PASS |
| Force 1 (y) |
-8.240754290000001e-05 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-7.707536900000003e-06 |
PASS |
| Force 1 (z) |
2.156225860000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
5.036203399999998e-05 |
PASS |
| Force 2 (x) |
7.079857520000000e-05 |
8.090022100000001e-05 |
2.660000000000000e-05 |
-1.010164580000001e-05 |
PASS |
| Force 2 (y) |
-2.031054240000000e-04 |
-2.074808960000000e-04 |
6.030000000000000e-05 |
4.375472000000023e-06 |
PASS |
| Force 2 (z) |
1.334860850000000e-04 |
4.329373600000000e-05 |
1.750000000000000e-04 |
9.019234899999999e-05 |
PASS |
| Force 3 (x) |
3.174490260000000e-05 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-9.580752140000000e-05 |
PASS |
| Force 3 (y) |
1.427460890000000e-04 |
1.384697360000000e-04 |
6.810000000000000e-05 |
4.276352999999970e-06 |
PASS |
| Force 3 (z) |
-1.745316070000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-6.825736399999999e-05 |
PASS |
| Force 4 (x) |
3.177652010000000e-05 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-9.570495090000002e-05 |
PASS |
| Force 4 (y) |
1.427668780000000e-04 |
1.380823040000000e-04 |
6.760000000000000e-05 |
4.684574000000008e-06 |
PASS |
| Force 4 (z) |
-1.745770650000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-6.839895399999999e-05 |
PASS |