| 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 |
-9.549893039000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.815699999999310e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622448570000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.401130000000197e-03 |
PASS |
| Hartree energy |
1.636255513000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
2.388599999996188e-04 |
PASS |
| Exchange energy |
-1.640836273000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.043950000002354e-03 |
PASS |
| Correlation energy |
-1.854309690000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.367049999999814e-03 |
PASS |
| Kinetic energy |
1.007500804200000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.301423999998974e-02 |
PASS |
| External energy |
-1.045752578600000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.763998000001266e-02 |
PASS |
| Hubbard energy |
1.826954600000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.345999999998517e-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 |
-3.201350000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.009999999999957e-04 |
PASS |
| Eigenvalue 8 |
4.173800000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.116000000000007e-03 |
PASS |
| Eigenvalue 16 |
1.418190000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.018999999999996e-03 |
PASS |
| Eigenvalue 17 |
1.952340000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.700000000000039e-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) |
2.895282000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.442000000000281e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895154000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.321999999999939e-03 |
PASS |
| Local Magnetic Moment (O1) |
-5.000000000000000e-05 |
0.000000000000000e+00 |
5.500000000000000e-05 |
-5.000000000000000e-05 |
PASS |
| Local Magnetic Moment (O2) |
-5.000000000000000e-05 |
0.000000000000000e+00 |
5.500000000000000e-05 |
-5.000000000000000e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.436590000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-8.408099999999974e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.330478100000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
3.862200000000482e-04 |
PASS |
| Force 1 (x) |
4.206396830000000e-11 |
2.140662420000000e-11 |
2.270000000000000e-11 |
2.065734410000000e-11 |
PASS |
| Force 1 (y) |
4.206084740000000e-11 |
2.140500470000000e-11 |
2.270000000000000e-11 |
2.065584270000000e-11 |
PASS |
| Force 1 (z) |
-8.679135960000000e-11 |
-4.335487430000000e-11 |
4.780000000000000e-11 |
-4.343648530000000e-11 |
PASS |
| Force 2 (x) |
4.206843930000000e-11 |
2.141028330000000e-11 |
2.270000000000000e-11 |
2.065815600000000e-11 |
PASS |
| Force 2 (y) |
4.206749270000000e-11 |
2.141008800000000e-11 |
2.270000000000000e-11 |
2.065740470000000e-11 |
PASS |
| Force 2 (z) |
-8.701945159999999e-11 |
-4.351964780000000e-11 |
4.780000000000000e-11 |
-4.349980380000000e-11 |
PASS |
| Force 3 (x) |
4.063062310000000e-04 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
5.401168320000000e-04 |
PASS |
| Force 3 (y) |
4.063062310000000e-04 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
5.401168320000000e-04 |
PASS |
| Force 3 (z) |
-4.063053620000000e-04 |
1.338114620000000e-04 |
5.940000000000000e-04 |
-5.401168240000000e-04 |
PASS |
| Force 4 (x) |
-4.063063150000000e-04 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-5.401168625000000e-04 |
PASS |
| Force 4 (y) |
-4.063063150000000e-04 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-5.401168625000000e-04 |
PASS |
| Force 4 (z) |
4.063055360000000e-04 |
-1.338113760000000e-04 |
5.940000000000000e-04 |
5.401169120000000e-04 |
PASS |