| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.471481303500000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
-2.249999994319296e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641776762000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
7.199999956242209e-07 |
PASS |
| Exchange energy |
-2.775870316000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-1.800000006824121e-07 |
PASS |
| Correlation energy |
-2.036583830000000e+00 |
-2.036583820000000e+00 |
1.200000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-2.107134460900000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
5.330000021785963e-06 |
PASS |
| Eigenvalues sum |
-3.352501118000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-4.799999999249849e-06 |
PASS |
| Kinetic energy |
1.237431098800000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-3.079999999044958e-06 |
PASS |
| Hubbard energy |
2.120171100000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
1.099999999976120e-07 |
PASS |
| Total Magnetic Moment |
-1.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-7.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349432000000000e+00 |
3.349431000000000e+00 |
1.670000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349431000000000e+00 |
-3.349430000000000e+00 |
1.670000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
8.725043099999999e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
8.099999999622298e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885772600000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
1.500000000875801e-07 |
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 |
-3.090995000000000e+00 |
-3.090996000000000e+00 |
1.550000000000000e-05 |
9.999999996956888e-07 |
PASS |
| Eigenvalue 8 |
-2.961123000000000e+00 |
-2.961122000000000e+00 |
1.480000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Eigenvalue 16 |
-4.390400000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.661050000000000e-01 |
-1.661050000000000e-01 |
8.310000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Stress (11) |
6.377605080000000e-02 |
6.377605628999999e-02 |
5.380000000000000e-09 |
-5.489999996277639e-09 |
FAIL |
| Stress (22) |
6.377605080000000e-02 |
6.377605628999999e-02 |
5.670000000000000e-09 |
-5.489999996277639e-09 |
PASS |
| Stress (33) |
6.376452848000000e-02 |
6.376453406000000e-02 |
4.410000000000000e-09 |
-5.580000003724273e-09 |
FAIL |
| Stress (12) |
-1.163243869000000e-03 |
-1.163244370000000e-03 |
8.130000000000000e-10 |
5.009999999496667e-10 |
PASS |
| Stress (21) |
-1.163243869000000e-03 |
-1.163244370000000e-03 |
8.130000000000000e-10 |
5.009999999496667e-10 |
PASS |
| Stress (23) |
1.003857642000000e-03 |
1.003858088000000e-03 |
2.700000000000000e-18 |
-4.459999999525954e-10 |
FAIL |
| Stress (32) |
1.003857642000000e-03 |
1.003858088000000e-03 |
2.660000000000000e-18 |
-4.459999999525954e-10 |
FAIL |
| Stress (31) |
1.003857642000000e-03 |
1.003858088000000e-03 |
2.430000000000000e-18 |
-4.459999999525954e-10 |
FAIL |
| Stress (13) |
1.003857642000000e-03 |
1.003858088000000e-03 |
2.200000000000000e-18 |
-4.459999999525954e-10 |
FAIL |
| Pressure (H/b^3) |
-6.377221000000000e-02 |
-6.377221550000001e-02 |
5.110000000000000e-09 |
5.500000010982831e-09 |
FAIL |
| Pressure (GPa) |
-1.876243880130000e+03 |
-1.876244042540000e+03 |
1.500000000000000e-04 |
1.624100000299222e-04 |
FAIL |
| Hubbard Stress (11) |
-7.485880603000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
-3.259999999984109e-10 |
PASS |
| Hubbard Stress (22) |
-7.485880603000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
-3.259999999984109e-10 |
PASS |
| Hubbard Stress (33) |
-7.485880603000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
-3.259999999984109e-10 |
PASS |