| 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 |
-9.549309236000001e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
3.022329999993190e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.631400220000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
4.550520000000002e-03 |
PASS |
| Hartree energy |
1.636212709000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
-1.891799999995669e-04 |
PASS |
| Exchange energy |
-1.638980833000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
9.510449999996951e-03 |
PASS |
| Correlation energy |
-1.857116920000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
-1.440180000000124e-03 |
PASS |
| Kinetic energy |
1.007768685700000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
1.377391000001182e-02 |
PASS |
| External energy |
-1.046115739400000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
-1.867609999999331e-02 |
PASS |
| Hubbard energy |
1.827641100000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
3.519000000001826e-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 |
-3.207520000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
-3.159999999999830e-04 |
PASS |
| Eigenvalue 8 |
4.608100000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
2.226999999999993e-03 |
PASS |
| Eigenvalue 16 |
1.316730000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
-5.126999999999993e-03 |
PASS |
| Eigenvalue 17 |
1.938640000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
-6.999999999999784e-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) |
2.882102000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
-6.737999999999467e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.882101000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
6.730999999999820e-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 |
-3.277222000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
7.528700000000027e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.337531100000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
-3.190799999999716e-04 |
PASS |
| Force 1 (x) |
5.980754860000000e-12 |
2.140662420000000e-11 |
2.270000000000000e-11 |
-1.542586934000000e-11 |
PASS |
| Force 1 (y) |
5.977396680000000e-12 |
2.140500470000000e-11 |
2.270000000000000e-11 |
-1.542760802000000e-11 |
PASS |
| Force 1 (z) |
-2.863724500000000e-11 |
-4.335487430000000e-11 |
4.780000000000000e-11 |
1.471762930000000e-11 |
PASS |
| Force 2 (x) |
5.978277370000000e-12 |
2.141028330000000e-11 |
2.270000000000000e-11 |
-1.543200593000000e-11 |
PASS |
| Force 2 (y) |
5.977293300000000e-12 |
2.141008800000000e-11 |
2.270000000000000e-11 |
-1.543279470000000e-11 |
PASS |
| Force 2 (z) |
-2.862986200000000e-11 |
-4.351964780000000e-11 |
4.780000000000000e-11 |
1.488978580000000e-11 |
PASS |
| Force 3 (x) |
2.587901590000000e-07 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.340693911590000e-04 |
PASS |
| Force 3 (y) |
2.587901590000000e-07 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.340693911590000e-04 |
PASS |
| Force 3 (z) |
-2.586733460000000e-07 |
1.338114620000000e-04 |
5.940000000000000e-04 |
-1.340701353460000e-04 |
PASS |
| Force 4 (x) |
-2.588021180000000e-07 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.340693496180000e-04 |
PASS |
| Force 4 (y) |
-2.588021140000000e-07 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.340693496140000e-04 |
PASS |
| Force 4 (z) |
2.587306140000000e-07 |
-1.338113760000000e-04 |
5.940000000000000e-04 |
1.340701066140000e-04 |
PASS |