| 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 |
-2.870867411000000e+02 |
-2.870867399400000e+02 |
4.710000000000000e-05 |
-1.159999953870283e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725786539000000e+01 |
-3.725786551000000e+01 |
3.660000000000000e-05 |
1.200000028234172e-07 |
PASS |
| Hartree energy |
8.788829161000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-1.200000099288445e-07 |
PASS |
| Exchange energy |
-3.401705329000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
4.999999703159119e-08 |
PASS |
| Correlation energy |
-2.008706060000000e+00 |
-2.008706050000000e+00 |
1.000000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Kinetic energy |
1.886451541800000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
-1.060000016650520e-06 |
PASS |
| External energy |
-3.507320573000000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
9.899999895424116e-07 |
PASS |
| Hubbard energy |
1.475019200000000e-01 |
1.475019500000000e-01 |
4.510000000000000e-07 |
-2.999999998420932e-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) |
1.000000000000000e-06 |
0.000000000000000e+00 |
1.100000000000000e-06 |
1.000000000000000e-06 |
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) |
3.663960250000000e-05 |
-4.831706000000000e-05 |
1.810000000000000e-04 |
8.495666250000000e-05 |
PASS |
| Force 1 (y) |
-2.467660910000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-1.720660850000000e-04 |
PASS |
| Force 1 (z) |
2.079327880000000e-04 |
1.652605520000000e-04 |
1.200000000000000e-04 |
4.267223599999998e-05 |
PASS |
| Force 2 (x) |
-2.615708870000000e-04 |
-2.034641960000000e-04 |
5.760000000000000e-05 |
-5.810669099999999e-05 |
FAIL |
| Force 2 (y) |
2.190314290000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
7.212139800000000e-05 |
PASS |
| Force 2 (z) |
4.460626080000000e-05 |
4.329373600000000e-05 |
4.420000000000000e-05 |
1.312524799999997e-06 |
PASS |
| Force 3 (x) |
1.124670720000000e-04 |
1.275524240000000e-04 |
6.370000000000000e-05 |
-1.508535200000000e-05 |
PASS |
| Force 3 (y) |
1.387013130000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
4.996591330000000e-05 |
PASS |
| Force 3 (z) |
-1.262768030000000e-04 |
-1.062742430000000e-04 |
3.980000000000000e-05 |
-2.000255999999999e-05 |
PASS |
| Force 4 (x) |
1.124642120000000e-04 |
1.274814710000000e-04 |
6.360000000000000e-05 |
-1.501725900000002e-05 |
PASS |
| Force 4 (y) |
1.386453130000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
4.997877510000001e-05 |
PASS |
| Force 4 (z) |
-1.262622460000000e-04 |
-1.061781110000000e-04 |
3.990000000000000e-05 |
-2.008413500000000e-05 |
PASS |