| 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 |
-2.870867414300000e+02 |
-2.870867560100000e+02 |
3.970000000000000e-05 |
1.457999997001025e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786838000000e+01 |
-3.725793438000000e+01 |
1.060000000000000e-04 |
6.600000000389628e-05 |
PASS |
| Hartree energy |
8.788829028000001e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-1.449999999181273e-06 |
PASS |
| Exchange energy |
-3.401705330000000e+01 |
-3.401705334000000e+01 |
5.260000000000000e-06 |
3.999999620418748e-08 |
PASS |
| Correlation energy |
-2.008706050000000e+00 |
-2.008706005000000e+00 |
2.580000000000000e-07 |
-4.499999972651381e-08 |
PASS |
| Kinetic energy |
1.886451533000000e+02 |
1.886451552400000e+02 |
2.850000000000000e-05 |
-1.940000004196918e-06 |
PASS |
| External energy |
-3.507320550000000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
3.289999995104154e-06 |
PASS |
| Hubbard energy |
1.475018300000000e-01 |
1.475011600000000e-01 |
1.410000000000000e-06 |
6.700000000081641e-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 |
9.732669500000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
-1.050000000057949e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782800000000e-01 |
9.951790500000000e-01 |
1.080000000000000e-06 |
-7.699999999832841e-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 |
-2.049495000000000e+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) |
-1.377368890000000e-04 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
-8.941982900000000e-05 |
PASS |
| Force 1 (y) |
-8.224142190000000e-05 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-7.541415900000001e-06 |
PASS |
| Force 1 (z) |
2.183992440000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
5.313869199999999e-05 |
PASS |
| Force 2 (x) |
7.726702330000000e-05 |
8.090022100000001e-05 |
2.170000000000000e-05 |
-3.633197700000018e-06 |
PASS |
| Force 2 (y) |
-2.060752320000000e-04 |
-2.074808955000000e-04 |
1.530000000000000e-05 |
1.405663500000009e-06 |
PASS |
| Force 2 (z) |
1.305416990000000e-04 |
4.329373600000000e-05 |
1.170000000000000e-04 |
8.724796299999999e-05 |
PASS |
| Force 3 (x) |
3.018931570000000e-05 |
1.275524240000000e-04 |
1.500000000000000e-04 |
-9.736310830000000e-05 |
PASS |
| Force 3 (y) |
1.441534590000000e-04 |
1.384697360000000e-04 |
7.370000000000000e-06 |
5.683722999999991e-06 |
PASS |
| Force 3 (z) |
-1.744078490000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-6.813360600000000e-05 |
PASS |
| Force 4 (x) |
3.028055030000000e-05 |
1.274814710000000e-04 |
1.500000000000000e-04 |
-9.720092070000002e-05 |
PASS |
| Force 4 (y) |
1.441631950000000e-04 |
1.380823040000000e-04 |
6.960000000000000e-06 |
6.080891000000014e-06 |
PASS |
| Force 4 (z) |
-1.745330940000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-6.835498299999999e-05 |
PASS |