| 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 |
-9.549910576000001e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.991070000007312e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622328570000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.521130000000095e-03 |
PASS |
| Hartree energy |
1.636249924000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.829699999973400e-04 |
PASS |
| Exchange energy |
-1.640880307000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.484290000003170e-03 |
PASS |
| Correlation energy |
-1.854240500000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.436239999999867e-03 |
PASS |
| Kinetic energy |
1.007493515900000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.374306999998964e-02 |
PASS |
| External energy |
-1.045742665100000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.863133000000516e-02 |
PASS |
| Hubbard energy |
1.826947400000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.417999999999477e-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 |
4.163400000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.220000000000007e-03 |
PASS |
| Eigenvalue 16 |
1.418760000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.075999999999997e-03 |
PASS |
| Eigenvalue 17 |
1.952620000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.980000000000042e-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) |
2.895552000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.712000000000273e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895550000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.718000000000224e-03 |
PASS |
| Local Magnetic Moment (O1) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-1.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427254000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.474499999999967e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332128900000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.211400000000086e-04 |
PASS |
| Force 1 (x) |
5.032346890000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
8.045802999999975e-14 |
PASS |
| Force 1 (y) |
5.032003390000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
7.873299000000044e-14 |
PASS |
| Force 1 (z) |
-1.837757410000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-3.061063270000000e-11 |
PASS |
| Force 2 (x) |
5.035969350000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
6.805266999999998e-14 |
PASS |
| Force 2 (y) |
5.039126030000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
7.626246999999989e-14 |
PASS |
| Force 2 (z) |
-1.837264490000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-3.060499870000000e-11 |
PASS |
| Force 3 (x) |
-1.970611080000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.164586598000000e-04 |
PASS |
| Force 3 (y) |
-1.970611080000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.164586598000000e-04 |
PASS |
| Force 3 (z) |
1.970613980000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
4.164589038000000e-04 |
PASS |
| Force 4 (x) |
1.970610070000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.164586607000000e-04 |
PASS |
| Force 4 (y) |
1.970610070000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.164586607000000e-04 |
PASS |
| Force 4 (z) |
-1.970610300000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-4.164589190000000e-04 |
PASS |