| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.657342348200000e+02 |
-2.657342398500000e+02 |
4.460000000000000e-06 |
5.030000011174707e-06 |
FAIL |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.827684565000000e+01 |
6.827684844000001e+01 |
3.660000000000000e-06 |
-2.790000010577387e-06 |
PASS |
| Exchange energy |
-3.092040185000000e+01 |
-3.092040214000000e+01 |
4.670000000000000e-07 |
2.899999955729982e-07 |
PASS |
| Correlation energy |
-2.029059190000000e+00 |
-2.029059200000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832155856600000e+02 |
-2.832155913500000e+02 |
6.090000000000000e-06 |
5.690000023150787e-06 |
PASS |
| Eigenvalues sum |
-3.165071908000000e+01 |
-3.165072040000000e+01 |
2.810000000000000e-06 |
1.319999999083166e-06 |
PASS |
| Kinetic energy |
1.590366650800000e+02 |
1.590366681100000e+02 |
2.940000000000000e-06 |
-3.029999987802512e-06 |
FAIL |
| Hubbard energy |
1.288599600000000e-01 |
1.288599800000000e-01 |
6.439999999999999e-08 |
-2.000000001722846e-08 |
PASS |
| Total Magnetic Moment |
-1.000000000000000e-06 |
-1.000000000000000e-06 |
1.100000000000000e-06 |
2.117582368135751e-22 |
PASS |
| Local Magnetic Moment (Ni1) |
1.793990000000000e+00 |
1.793989000000000e+00 |
8.970000000000001e-06 |
9.999999999177334e-07 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.793990000000000e+00 |
-1.793990000000000e+00 |
8.970000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
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 |
-2.586286000000000e+00 |
-2.586286000000000e+00 |
1.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.499388000000000e+00 |
-2.499388000000000e+00 |
1.250000000000000e-05 |
-4.440892098500626e-16 |
PASS |
| Eigenvalue 16 |
-5.339540000000000e-01 |
-5.339540000000000e-01 |
2.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.870840000000000e-01 |
-1.870840000000000e-01 |
9.350000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
9.527918600000000e-01 |
9.527916900000000e-01 |
4.760000000000000e-07 |
1.700000000770530e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.462563700000000e-01 |
9.462559800000000e-01 |
5.440000000000000e-07 |
3.899999999612547e-07 |
PASS |
| Force 1 (x) |
-2.131760630000000e-12 |
-7.478179150000001e-13 |
7.210000000000000e-12 |
-1.383942715000000e-12 |
PASS |
| Force 1 (y) |
-2.143552550000000e-12 |
-7.414391550000001e-13 |
7.220000000000000e-12 |
-1.402113395000000e-12 |
PASS |
| Force 1 (z) |
7.510822640000000e-12 |
8.537045499999999e-12 |
1.970000000000000e-11 |
-1.026222859999999e-12 |
PASS |
| Force 2 (x) |
-2.136821950000000e-12 |
-7.154043949999999e-13 |
7.230000000000000e-12 |
-1.421417555000000e-12 |
PASS |
| Force 2 (y) |
-2.127806500000000e-12 |
-7.264058300000000e-13 |
7.200000000000000e-12 |
-1.401400670000000e-12 |
PASS |
| Force 2 (z) |
7.522584880000000e-12 |
8.506197359999998e-12 |
1.960000000000000e-11 |
-9.836124799999981e-13 |
PASS |
| Force 3 (x) |
-3.125617170000000e-08 |
-2.067090960000000e-08 |
8.790000000000000e-08 |
-1.058526210000000e-08 |
PASS |
| Force 3 (y) |
-3.125617190000000e-08 |
-2.067091120000000e-08 |
8.790000000000000e-08 |
-1.058526070000000e-08 |
PASS |
| Force 3 (z) |
2.997705170000000e-08 |
1.956765550000000e-08 |
8.720000000000000e-08 |
1.040939620000000e-08 |
PASS |
| Force 4 (x) |
3.126044030000000e-08 |
2.067340070000000e-08 |
8.790000000000000e-08 |
1.058703960000000e-08 |
PASS |
| Force 4 (y) |
3.126044320000000e-08 |
2.067339620000000e-08 |
8.790000000000000e-08 |
1.058704700000000e-08 |
PASS |
| Force 4 (z) |
-2.999208510000000e-08 |
-1.957560180000000e-08 |
8.720000000000000e-08 |
-1.041648330000000e-08 |
PASS |