| 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 |
-2.870867887000000e+02 |
-2.870867560100000e+02 |
3.600000000000000e-05 |
-3.269000001182576e-05 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.725801600000000e+01 |
-3.725793438000000e+01 |
8.980000000000000e-05 |
-8.161999999600766e-05 |
PASS |
| Hartree energy |
8.788828060000000e+01 |
8.788829173000001e+01 |
1.410000000000000e-05 |
-1.113000000430020e-05 |
PASS |
| Exchange energy |
-3.401705362000000e+01 |
-3.401705334000000e+01 |
2.400000000000000e-06 |
-2.800000018510218e-07 |
PASS |
| Correlation energy |
-2.008705900000000e+00 |
-2.008706005000000e+00 |
1.160000000000000e-07 |
1.050000002500440e-07 |
PASS |
| Kinetic energy |
1.886451576700000e+02 |
1.886451552400000e+02 |
1.500000000000000e-05 |
2.429999995001708e-06 |
PASS |
| External energy |
-3.507320475600000e+02 |
-3.507320582900000e+02 |
2.480000000000000e-05 |
1.072999998541491e-05 |
PASS |
| Hubbard energy |
1.475002600000000e-01 |
1.475011600000000e-01 |
9.850000000000001e-07 |
-8.999999999981245e-07 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.875659000000000e+00 |
1.875656000000000e+00 |
9.380000000000000e-06 |
2.999999999975245e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.875659000000000e+00 |
-1.875656000000000e+00 |
9.380000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.100000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
2.000000000000000e-06 |
1.000000000000000e-06 |
1.100000000000000e-06 |
9.999999999999997e-07 |
PASS |
| Occupation Ni2 down 3d4 |
9.732691200000000e-01 |
9.732680000000000e-01 |
1.420000000000000e-06 |
1.119999999965593e-06 |
PASS |
| Occupation Ni2 down 3d5 |
9.951798900000000e-01 |
9.951790500000000e-01 |
9.240000000000000e-07 |
8.400000000019503e-07 |
PASS |
| Ueff 3d Ni1 |
5.466820000000000e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
9.999999999954490e-06 |
PASS |
| Ueff 3d Ni2 |
5.466800000000001e-01 |
5.466720000000000e-01 |
2.730000000000000e-05 |
8.000000000008001e-06 |
PASS |
| U 3d Ni1 |
8.097640000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
2.000000000057511e-06 |
PASS |
| U 3d Ni2 |
8.097640000000000e-01 |
8.097620000000000e-01 |
4.050000000000000e-05 |
2.000000000057511e-06 |
PASS |
| J 3d Ni1 |
2.630910000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
1.000000000028756e-06 |
PASS |
| J 3d Ni2 |
2.630910000000000e-01 |
2.630900000000000e-01 |
1.320000000000000e-04 |
1.000000000028756e-06 |
PASS |
| Kanamori U Ni1 |
8.556600000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
8.999999999925734e-06 |
PASS |
| Kanamori U Ni2 |
8.556610000000000e-01 |
8.556510000000001e-01 |
4.280000000000000e-05 |
9.999999999954490e-06 |
PASS |
| Kanamori Up Ni1 |
6.818080000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
1.299999999992973e-05 |
PASS |
| Kanamori Up Ni2 |
6.818050000000000e-01 |
6.817950000000000e-01 |
3.410000000000000e-05 |
9.999999999954490e-06 |
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 |
-2.049487000000000e+00 |
-2.049495000000000e+00 |
1.020000000000000e-05 |
8.000000000230045e-06 |
PASS |
| Eigenvalue 8 |
-1.943330000000000e+00 |
-1.943326000000000e+00 |
9.720000000000000e-06 |
-4.000000000115023e-06 |
PASS |
| Eigenvalue 16 |
-8.479110000000000e-01 |
-8.479060000000000e-01 |
4.240000000000000e-05 |
-4.999999999921734e-06 |
PASS |
| Eigenvalue 17 |
-8.455470000000000e-01 |
-8.455380000000000e-01 |
4.230000000000000e-05 |
-9.000000000036756e-06 |
PASS |
| Force 1 (x) |
-4.735517510000000e-05 |
-4.831706000000000e-05 |
4.320000000000000e-04 |
9.618849000000025e-07 |
PASS |
| Force 1 (y) |
-1.682479300000000e-04 |
-7.470000600000000e-05 |
2.530000000000000e-04 |
-9.354792400000000e-05 |
PASS |
| Force 1 (z) |
1.824385680000000e-04 |
1.652605520000000e-04 |
3.650000000000000e-04 |
1.717801599999998e-05 |
PASS |
| Force 2 (x) |
-2.216580930000000e-04 |
-2.034642000000000e-04 |
1.350000000000000e-04 |
-1.819389299999999e-05 |
PASS |
| Force 2 (y) |
1.884910240000000e-04 |
1.469100310000000e-04 |
1.080000000000000e-04 |
4.158099300000001e-05 |
PASS |
| Force 2 (z) |
4.513766070000000e-05 |
4.329373600000000e-05 |
1.170000000000000e-04 |
1.843924699999998e-06 |
PASS |
| Force 3 (x) |
1.345028650000000e-04 |
1.275524240000000e-04 |
1.500000000000000e-04 |
6.950441000000006e-06 |
PASS |
| Force 3 (y) |
-1.009220130000000e-05 |
-3.609578200000000e-05 |
8.650000000000000e-05 |
2.600358070000000e-05 |
PASS |
| Force 3 (z) |
-1.138864860000000e-04 |
-1.062742430000000e-04 |
1.260000000000000e-04 |
-7.612242999999985e-06 |
PASS |
| Force 4 (x) |
1.345104030000000e-04 |
1.274814710000000e-04 |
1.500000000000000e-04 |
7.028931999999977e-06 |
PASS |
| Force 4 (y) |
-1.015089210000000e-05 |
-3.611424380000000e-05 |
8.650000000000000e-05 |
2.596335170000000e-05 |
PASS |
| Force 4 (z) |
-1.136897430000000e-04 |
-1.061781110000000e-04 |
1.260000000000000e-04 |
-7.511631999999999e-06 |
PASS |