| 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 |
-2.657328986400000e+02 |
-2.657328987200000e+02 |
1.330000000000000e-07 |
8.000000661922968e-08 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467744000000e+01 |
6.828467787000000e+01 |
4.730000000000000e-07 |
-4.300000000512227e-07 |
PASS |
| Exchange energy |
-3.092393190000000e+01 |
-3.092393220000000e+01 |
1.550000000000000e-06 |
2.999999999531155e-07 |
PASS |
| Correlation energy |
-2.028813950000000e+00 |
-2.028813910000000e+00 |
4.400000000000000e-08 |
-4.000000020099037e-08 |
PASS |
| External energy |
-2.832310682500000e+02 |
-2.832310696200000e+02 |
1.510000000000000e-06 |
1.369999949929479e-06 |
PASS |
| Eigenvalues sum |
-3.164110592000000e+01 |
-3.164110556000000e+01 |
3.910000000000000e-07 |
-3.600000013648241e-07 |
PASS |
| Kinetic energy |
1.590474843000000e+02 |
1.590474856000000e+02 |
1.430000000000000e-06 |
-1.300000008086499e-06 |
PASS |
| Hubbard energy |
1.301136700000000e-01 |
1.301135900000000e-01 |
8.799999999999999e-08 |
7.999999998564711e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.810932000000000e+00 |
1.810932000000000e+00 |
9.050000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.810931000000000e+00 |
-1.810932000000000e+00 |
9.050000000000000e-06 |
1.000000000139778e-06 |
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 |
-2.586807000000000e+00 |
-2.586807000000000e+00 |
1.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.498924000000000e+00 |
-2.498924000000000e+00 |
1.250000000000000e-05 |
-4.440892098500626e-16 |
PASS |
| Eigenvalue 16 |
-5.335190000000000e-01 |
-5.335190000000000e-01 |
2.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.869320000000000e-01 |
-1.869320000000000e-01 |
9.350000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
9.308780700000000e-01 |
9.308780200000000e-01 |
4.650000000000000e-07 |
5.000000002919336e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.511098100000001e-01 |
9.511096800000000e-01 |
4.760000000000000e-07 |
1.300000000981072e-07 |
PASS |
| Stress (11) |
7.074601897000000e-02 |
7.074603787000000e-02 |
2.080000000000000e-08 |
-1.889999999560299e-08 |
PASS |
| Stress (22) |
7.074601897000000e-02 |
7.074603787000000e-02 |
2.080000000000000e-08 |
-1.889999999560299e-08 |
PASS |
| Stress (33) |
7.074601897000000e-02 |
7.074603787000000e-02 |
2.080000000000000e-08 |
-1.889999999560299e-08 |
PASS |
| Stress (12) |
2.374747772000000e-04 |
2.374627141000000e-04 |
1.330000000000000e-08 |
1.206309999999644e-08 |
PASS |
| Stress (21) |
2.374747772000000e-04 |
2.374627141000000e-04 |
1.330000000000000e-08 |
1.206309999999644e-08 |
PASS |
| Stress (23) |
-2.374747772000000e-04 |
-2.374627141000000e-04 |
1.330000000000000e-08 |
-1.206309999999644e-08 |
PASS |
| Stress (32) |
-2.374747772000000e-04 |
-2.374627141000000e-04 |
1.330000000000000e-08 |
-1.206309999999644e-08 |
PASS |
| Stress (31) |
-2.374747772000000e-04 |
-2.374627141000000e-04 |
1.330000000000000e-08 |
-1.206309999999644e-08 |
PASS |
| Stress (13) |
-2.374747772000000e-04 |
-2.374627141000000e-04 |
1.330000000000000e-08 |
-1.206309999999644e-08 |
PASS |
| Pressure (H/b^3) |
-7.074601899999999e-02 |
-7.074603790000000e-02 |
2.080000000000000e-08 |
1.890000000948078e-08 |
PASS |
| Pressure (GPa) |
-2.081420497730000e+03 |
-2.081421053755000e+03 |
6.120000000000000e-04 |
5.560249996960920e-04 |
PASS |
| Hubbard Stress (11) |
-8.138791469000000e-04 |
-8.138791126000001e-04 |
3.770000000000000e-11 |
-3.429999990631205e-11 |
PASS |
| Hubbard Stress (22) |
-8.138791469000000e-04 |
-8.138791126000001e-04 |
3.770000000000000e-11 |
-3.429999990631205e-11 |
PASS |
| Hubbard Stress (33) |
-8.138791469000000e-04 |
-8.138791126000001e-04 |
3.770000000000000e-11 |
-3.429999990631205e-11 |
PASS |
| Force 1 (x) |
5.384525350000000e-13 |
4.435340897500000e-12 |
4.320000000000000e-12 |
-3.896888362500000e-12 |
PASS |
| Force 1 (y) |
5.212014670000000e-13 |
4.431355508500000e-12 |
4.320000000000000e-12 |
-3.910154041500000e-12 |
PASS |
| Force 1 (z) |
-2.829934750000000e-12 |
-5.577901800000000e-12 |
4.320000000000000e-12 |
2.747967050000000e-12 |
PASS |
| Force 2 (x) |
5.282404850000000e-13 |
4.417445579000000e-12 |
4.320000000000000e-12 |
-3.889205094000000e-12 |
PASS |
| Force 2 (y) |
5.405317390000000e-13 |
4.421865360000000e-12 |
4.320000000000000e-12 |
-3.881333621000000e-12 |
PASS |
| Force 2 (z) |
-2.827551660000000e-12 |
-5.601915779999999e-12 |
4.320000000000000e-12 |
2.774364120000000e-12 |
PASS |
| Force 3 (x) |
-6.466367290000000e-08 |
-5.598745555000001e-08 |
9.549999999999999e-09 |
-8.676217349999993e-09 |
PASS |
| Force 3 (y) |
-6.466367050000000e-08 |
-5.598746120000000e-08 |
9.549999999999999e-09 |
-8.676209300000000e-09 |
PASS |
| Force 3 (z) |
6.445318470000000e-08 |
5.652407419999999e-08 |
9.549999999999999e-09 |
7.929110500000008e-09 |
PASS |
| Force 4 (x) |
6.466260620000000e-08 |
5.597858709999999e-08 |
9.549999999999999e-09 |
8.684019100000011e-09 |
PASS |
| Force 4 (y) |
6.466260880000000e-08 |
5.597857880000000e-08 |
9.549999999999999e-09 |
8.684029999999997e-09 |
PASS |
| Force 4 (z) |
-6.444752730000000e-08 |
-5.651282300000000e-08 |
9.549999999999999e-09 |
-7.934704300000001e-09 |
PASS |