| 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 |
-2.471481278100000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
2.900000026784255e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641776880000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
1.899999993781876e-06 |
PASS |
| Exchange energy |
-2.775870321000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-2.300000012667169e-07 |
PASS |
| Correlation energy |
-2.036583830000000e+00 |
-2.036583820000000e+00 |
1.020000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-2.107134480500000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
3.370000001723383e-06 |
PASS |
| Eigenvalues sum |
-3.352500711000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-7.299999964516246e-07 |
PASS |
| Kinetic energy |
1.237431106300000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-2.330000000938526e-06 |
PASS |
| Hubbard energy |
2.120172200000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
2.199999999952240e-07 |
PASS |
| Total Magnetic Moment |
-1.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-7.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349431000000000e+00 |
3.349431000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349430000000000e+00 |
-3.349430000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
8.725040200000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
5.200000000593619e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885768500000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
-2.599999999741698e-07 |
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 |
-3.090995000000000e+00 |
-3.090996000000000e+00 |
1.550000000000000e-05 |
9.999999996956888e-07 |
PASS |
| Eigenvalue 8 |
-2.961122000000000e+00 |
-2.961122000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
-4.390400000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.661050000000000e-01 |
-1.661050000000000e-01 |
8.310000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
2.023261440000000e-11 |
9.562564400000000e-11 |
8.070000000000000e-11 |
-7.539302960000000e-11 |
PASS |
| Force 1 (y) |
2.022883450000000e-11 |
9.562141500000000e-11 |
8.070000000000000e-11 |
-7.539258050000000e-11 |
PASS |
| Force 1 (z) |
-2.495254450000000e-11 |
-1.001852000000000e-10 |
8.170000000000000e-11 |
7.523265550000002e-11 |
PASS |
| Force 2 (x) |
2.024822280000000e-11 |
9.562328420000000e-11 |
8.070000000000000e-11 |
-7.537506140000000e-11 |
PASS |
| Force 2 (y) |
2.023878510000000e-11 |
9.562087230000000e-11 |
8.070000000000000e-11 |
-7.538208720000001e-11 |
PASS |
| Force 2 (z) |
-2.495413030000000e-11 |
-1.001908840000000e-10 |
8.170000000000000e-11 |
7.523675370000000e-11 |
PASS |
| Force 3 (x) |
-3.703401930000000e-08 |
-1.551188191500000e-07 |
1.220000000000000e-07 |
1.180847998500000e-07 |
PASS |
| Force 3 (y) |
-3.703401130000000e-08 |
-1.551188160000000e-07 |
1.220000000000000e-07 |
1.180848047000000e-07 |
PASS |
| Force 3 (z) |
3.637185090000000e-08 |
1.564001835000000e-07 |
1.240000000000000e-07 |
-1.200283326000000e-07 |
PASS |
| Force 4 (x) |
3.699353850000000e-08 |
1.549998700000000e-07 |
1.220000000000000e-07 |
-1.180063315000000e-07 |
PASS |
| Force 4 (y) |
3.699354370000000e-08 |
1.549998758000000e-07 |
1.220000000000000e-07 |
-1.180063321000000e-07 |
PASS |
| Force 4 (z) |
-3.632194420000000e-08 |
-1.562800330000000e-07 |
1.240000000000000e-07 |
1.199580888000000e-07 |
PASS |