| 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 |
-1.208940826400000e+02 |
-1.208940827000000e+02 |
7.150000000000000e-08 |
6.000000496442226e-08 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.517647170000000e+00 |
-5.517646200000001e+00 |
1.070000000000000e-06 |
-9.699999994339237e-07 |
PASS |
| Hartree energy |
3.413300948000000e+01 |
3.413301060000001e+01 |
1.230000000000000e-06 |
-1.120000007404087e-06 |
PASS |
| Exchange energy |
-1.981910534000000e+01 |
-1.981910554000000e+01 |
2.200000000000000e-07 |
2.000000023372195e-07 |
PASS |
| Correlation energy |
-2.002183890000000e+00 |
-2.002183910000000e+00 |
2.200000000000000e-08 |
1.999999987845058e-08 |
PASS |
| Kinetic energy |
1.709447769000000e+02 |
1.709447810300000e+02 |
4.540000000000000e-06 |
-4.130000007762646e-06 |
PASS |
| External energy |
-2.143056592800000e+02 |
-2.143056643850000e+02 |
5.620000000000000e-06 |
5.105000013827521e-06 |
PASS |
| Hubbard energy |
1.114316900000000e-01 |
1.114317600000000e-01 |
8.250000000000000e-08 |
-7.000000000478845e-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 |
-4.826110000000000e-01 |
-4.826120000000000e-01 |
2.410000000000000e-05 |
9.999999999732445e-07 |
PASS |
| Eigenvalue 16 |
-3.104860000000000e-01 |
-3.104850000000000e-01 |
1.550000000000000e-05 |
-9.999999999732445e-07 |
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) |
1.812389000000000e+00 |
1.812388500000000e+00 |
5.500000000000000e-07 |
5.000000000698890e-07 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.812389000000000e+00 |
-1.812388500000000e+00 |
5.500000000000000e-07 |
-5.000000000698890e-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 |
6.020000000000000e-04 |
6.019600000000000e-04 |
3.010000000000000e-07 |
3.999999999997929e-08 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.623731200000000e-01 |
-4.623731000000000e-01 |
2.310000000000000e-07 |
-2.000000004498403e-08 |
PASS |
| Force 1 (x) |
2.860935550000000e-28 |
6.044312350000000e-13 |
6.620000000000000e-12 |
-6.044312349999997e-13 |
PASS |
| Force 1 (y) |
1.346322610000000e-28 |
6.027895000000000e-13 |
6.620000000000000e-12 |
-6.027894999999999e-13 |
PASS |
| Force 1 (z) |
1.346322610000000e-28 |
1.280813500000000e-13 |
1.170000000000000e-10 |
-1.280813499999999e-13 |
PASS |
| Force 2 (x) |
2.860935550000000e-28 |
6.026180899999999e-13 |
6.620000000000000e-12 |
-6.026180899999996e-13 |
PASS |
| Force 2 (y) |
1.346322610000000e-28 |
6.048425450000000e-13 |
6.620000000000000e-12 |
-6.048425449999999e-13 |
PASS |
| Force 2 (z) |
1.346322610000000e-28 |
1.401213000000000e-13 |
1.170000000000000e-10 |
-1.401212999999999e-13 |
PASS |
| Force 3 (x) |
5.065538830000000e-27 |
1.229849220000000e-07 |
2.120000000000000e-07 |
-1.229849220000000e-07 |
PASS |
| Force 3 (y) |
1.750219400000000e-27 |
1.229849210000000e-07 |
2.120000000000000e-07 |
-1.229849210000000e-07 |
PASS |
| Force 3 (z) |
6.731613060000000e-28 |
-1.229675720000000e-07 |
2.120000000000000e-07 |
1.229675720000000e-07 |
PASS |
| Force 4 (x) |
-5.637725940000000e-27 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
1.229870900000000e-07 |
PASS |
| Force 4 (y) |
-2.019483920000000e-27 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
1.229870900000000e-07 |
PASS |
| Force 4 (z) |
-9.424258280000000e-28 |
1.229815050000000e-07 |
2.120000000000000e-07 |
-1.229815050000000e-07 |
PASS |