| 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 |
-9.549912000000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.005310000006034e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622319320000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.530380000000278e-03 |
PASS |
| Hartree energy |
1.636250079000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.845199999976899e-04 |
PASS |
| Exchange energy |
-1.640881894000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.500160000001756e-03 |
PASS |
| Correlation energy |
-1.854238170000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.438569999999917e-03 |
PASS |
| Kinetic energy |
1.007493371500000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.375750999999070e-02 |
PASS |
| External energy |
-1.045742453200000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.865252000000339e-02 |
PASS |
| Hubbard energy |
1.826944700000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.444999999999143e-05 |
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 |
-3.201220000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.139999999999810e-04 |
PASS |
| Eigenvalue 8 |
4.163000000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.224000000000004e-03 |
PASS |
| Eigenvalue 16 |
1.418780000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.077999999999999e-03 |
PASS |
| Eigenvalue 17 |
1.952630000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.990000000000052e-04 |
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) |
2.895562000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.722000000000339e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895562000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.730000000000125e-03 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427139000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.462999999999984e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332000700000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.339600000000330e-04 |
PASS |
| Force 1 (x) |
4.806891290000000e-12 |
2.140662420000000e-11 |
2.270000000000000e-11 |
-1.659973291000000e-11 |
PASS |
| Force 1 (y) |
4.803026610000000e-12 |
2.140500470000000e-11 |
2.270000000000000e-11 |
-1.660197809000000e-11 |
PASS |
| Force 1 (z) |
-2.511923010000000e-11 |
-4.335487430000000e-11 |
4.780000000000000e-11 |
1.823564420000000e-11 |
PASS |
| Force 2 (x) |
4.806193690000000e-12 |
2.141028330000000e-11 |
2.270000000000000e-11 |
-1.660408961000000e-11 |
PASS |
| Force 2 (y) |
4.806316650000000e-12 |
2.141008800000000e-11 |
2.270000000000000e-11 |
-1.660377135000000e-11 |
PASS |
| Force 2 (z) |
-2.512500000000000e-11 |
-4.351964780000000e-11 |
4.780000000000000e-11 |
1.839464780000000e-11 |
PASS |
| Force 3 (x) |
4.019171690000000e-06 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.378297726900000e-04 |
PASS |
| Force 3 (y) |
4.019171690000000e-06 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.378297726900000e-04 |
PASS |
| Force 3 (z) |
-4.019153480000000e-06 |
1.338114620000000e-04 |
5.940000000000000e-04 |
-1.378306154800000e-04 |
PASS |
| Force 4 (x) |
-4.019181310000000e-06 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.378297288100000e-04 |
PASS |
| Force 4 (y) |
-4.019181300000000e-06 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.378297288000000e-04 |
PASS |
| Force 4 (z) |
4.019203720000000e-06 |
-1.338113760000000e-04 |
5.940000000000000e-04 |
1.378305797200000e-04 |
PASS |