| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.208940827700000e+02 |
-1.208940827000000e+02 |
7.150000000000000e-08 |
-6.999999868639861e-08 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.517645230000000e+00 |
-5.517646200000001e+00 |
1.070000000000000e-06 |
9.700000003221021e-07 |
PASS |
| Hartree energy |
3.413301171000000e+01 |
3.413301060000001e+01 |
1.230000000000000e-06 |
1.109999992365829e-06 |
PASS |
| Exchange energy |
-1.981910574000000e+01 |
-1.981910554000000e+01 |
2.200000000000000e-07 |
-1.999999987845058e-07 |
PASS |
| Correlation energy |
-2.002183930000000e+00 |
-2.002183910000000e+00 |
2.200000000000000e-08 |
-2.000000032253979e-08 |
PASS |
| Kinetic energy |
1.709447851600000e+02 |
1.709447810300000e+02 |
4.540000000000000e-06 |
4.130000007762646e-06 |
PASS |
| External energy |
-2.143056694900000e+02 |
-2.143056643850000e+02 |
5.620000000000000e-06 |
-5.105000013827521e-06 |
PASS |
| Hubbard energy |
1.114318400000000e-01 |
1.114317600000000e-01 |
8.250000000000000e-08 |
7.999999999952490e-08 |
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 |
-5.553500000000000e-01 |
-5.553500000000000e-01 |
2.780000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-4.826120000000000e-01 |
-4.826120000000000e-01 |
2.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
-3.104850000000000e-01 |
-3.104850000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-3.293000000000000e-02 |
-3.293000000000000e-02 |
3.290000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.812388000000000e+00 |
1.812388500000000e+00 |
5.500000000000000e-07 |
-4.999999998478444e-07 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.812388000000000e+00 |
-1.812388500000000e+00 |
5.500000000000000e-07 |
4.999999998478444e-07 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
6.019300000000000e-04 |
6.019600000000000e-04 |
3.010000000000000e-07 |
-3.000000000003868e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.623730900000000e-01 |
-4.623731000000000e-01 |
2.310000000000000e-07 |
9.999999994736442e-09 |
PASS |
| Force 1 (x) |
-7.926946270000000e-13 |
6.044312350000000e-13 |
6.620000000000000e-12 |
-1.397125862000000e-12 |
PASS |
| Force 1 (y) |
-8.014789400000000e-13 |
6.027895000000000e-13 |
6.620000000000000e-12 |
-1.404268440000000e-12 |
PASS |
| Force 1 (z) |
-2.639809920000000e-11 |
1.280813500000000e-13 |
1.170000000000000e-10 |
-2.652618055000000e-11 |
PASS |
| Force 2 (x) |
-1.263467120000000e-12 |
6.026180899999999e-13 |
6.620000000000000e-12 |
-1.866085210000000e-12 |
PASS |
| Force 2 (y) |
-1.265594050000000e-12 |
6.048425450000000e-13 |
6.620000000000000e-12 |
-1.870436595000000e-12 |
PASS |
| Force 2 (z) |
-2.594971410000000e-11 |
1.401213000000000e-13 |
1.170000000000000e-10 |
-2.608983540000000e-11 |
PASS |
| Force 3 (x) |
-8.495849050000000e-08 |
1.229849220000000e-07 |
2.120000000000000e-07 |
-2.079434125000000e-07 |
PASS |
| Force 3 (y) |
-8.495848540000000e-08 |
1.229849210000000e-07 |
2.120000000000000e-07 |
-2.079434064000000e-07 |
PASS |
| Force 3 (z) |
8.498428710000001e-08 |
-1.229675720000000e-07 |
2.120000000000000e-07 |
2.079518591000000e-07 |
PASS |
| Force 4 (x) |
8.496054670000000e-08 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
2.079476367000000e-07 |
PASS |
| Force 4 (y) |
8.496055249999999e-08 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
2.079476425000000e-07 |
PASS |
| Force 4 (z) |
-8.493193920000000e-08 |
1.229815050000000e-07 |
2.120000000000000e-07 |
-2.079134442000000e-07 |
PASS |