| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.870867404100000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-4.699999749391282e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786522000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
2.900000026784255e-07 |
PASS |
| Hartree energy |
8.788829127000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-4.600000096388612e-07 |
PASS |
| Exchange energy |
-3.401705327000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
6.999999868639861e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Kinetic energy |
1.886451535400000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-1.700000012760938e-06 |
PASS |
| External energy |
-3.507320563200000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.969999971151992e-06 |
PASS |
| Hubbard energy |
1.475019100000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
-3.999999997894577e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.875656000000000e+00 |
1.875656000000000e+00 |
9.380000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.875656000000000e+00 |
-1.875656000000000e+00 |
9.380000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
-1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.100000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
9.732669100000000e-01 |
9.732669800000000e-01 |
4.870000000000000e-07 |
-7.000000001866624e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.951782500000000e-01 |
9.951783000000000e-01 |
4.980000000000000e-07 |
-4.999999991817106e-08 |
PASS |
| Ueff 3d Ni1 |
5.466720000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Ueff 3d Ni2 |
5.466720000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| U 3d Ni1 |
8.097620000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| U 3d Ni2 |
8.097620000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| J 3d Ni1 |
2.630900000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
0.000000000000000e+00 |
PASS |
| J 3d Ni2 |
2.630900000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kanamori U Ni1 |
8.556510000000001e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori U Ni2 |
8.556510000000001e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori Up Ni1 |
6.817950000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori Up Ni2 |
6.817950000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori J Ni1 |
2.655100000000000e-02 |
2.655100000000001e-02 |
1.330000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Kanamori J Ni2 |
2.655100000000000e-02 |
2.655100000000001e-02 |
1.330000000000000e-05 |
-3.469446951953614e-18 |
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 |
-2.049495000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
4.440892098500626e-16 |
PASS |
| Eigenvalue 8 |
-1.943326000000000e+00 |
-1.943326000000000e+00 |
9.720000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 16 |
-8.479060000000000e-01 |
-8.479060000000000e-01 |
4.240000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-8.455380000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-2.050547520000000e-04 |
-1.164119300000000e-05 |
1.410000000000000e-04 |
-1.934135590000000e-04 |
FAIL |
| Force 1 (y) |
3.519473360000000e-05 |
-1.970539420000000e-04 |
1.180000000000000e-04 |
2.322486756000000e-04 |
FAIL |
| Force 1 (z) |
1.683204190000000e-04 |
1.882921100000000e-04 |
9.090000000000000e-05 |
-1.997169100000003e-05 |
PASS |
| Force 2 (x) |
-1.523457440000000e-04 |
-2.130952300000000e-04 |
4.700000000000000e-05 |
6.074948600000001e-05 |
FAIL |
| Force 2 (y) |
1.101384990000000e-04 |
1.831455910000000e-04 |
3.990000000000000e-05 |
-7.300709200000000e-05 |
FAIL |
| Force 2 (z) |
4.361811110000000e-05 |
3.380016920000000e-05 |
3.300000000000000e-05 |
9.817941899999996e-06 |
PASS |
| Force 3 (x) |
1.786987040000000e-04 |
1.124103930000000e-04 |
4.700000000000000e-05 |
6.628831100000000e-05 |
FAIL |
| Force 3 (y) |
-7.267042520000000e-05 |
6.946981050000000e-06 |
3.920000000000000e-05 |
-7.961740625000000e-05 |
FAIL |
| Force 3 (z) |
-1.059633760000000e-04 |
-1.120500460000000e-04 |
3.330000000000000e-05 |
6.086670000000002e-06 |
PASS |
| Force 4 (x) |
1.787017920000000e-04 |
1.123260290000000e-04 |
4.690000000000000e-05 |
6.637576300000000e-05 |
FAIL |
| Force 4 (y) |
-7.266280750000000e-05 |
6.961369200000001e-06 |
3.920000000000000e-05 |
-7.962417670000000e-05 |
FAIL |
| Force 4 (z) |
-1.059751540000000e-04 |
-1.120504020000000e-04 |
3.500000000000000e-05 |
6.075247999999997e-06 |
PASS |