| 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 |
-2.471481286500000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
-5.499999815583578e-07 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641777004000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
3.139999996903953e-06 |
PASS |
| Exchange energy |
-2.775870332000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-3.399999997100167e-07 |
PASS |
| Correlation energy |
-2.036583830000000e+00 |
-2.036583820000000e+00 |
1.020000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-2.107134506400000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
7.800000219049252e-07 |
PASS |
| Eigenvalues sum |
-3.352500683000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-4.500000017060302e-07 |
PASS |
| Kinetic energy |
1.237431120500000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-9.100000113448914e-07 |
PASS |
| Hubbard energy |
2.120172900000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
2.899999999861347e-07 |
PASS |
| Total Magnetic Moment |
2.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-4.000000000000001e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
3.349431000000000e+00 |
3.349431000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.349430000000000e+00 |
-3.349430000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
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 |
8.725041200000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
6.200000000067263e-07 |
PASS |
| Occupation Ni2 down 3d5 |
8.885769600000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
-1.499999999765578e-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 |
-2.961122000000000e+00 |
-2.961122000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
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 |
| Force 1 (x) |
3.425856890000000e-11 |
9.562564400000000e-11 |
8.070000000000000e-11 |
-6.136707510000000e-11 |
PASS |
| Force 1 (y) |
3.426351340000000e-11 |
9.562141500000000e-11 |
8.070000000000000e-11 |
-6.135790160000000e-11 |
PASS |
| Force 1 (z) |
-3.935528420000000e-11 |
-1.001852000000000e-10 |
8.170000000000000e-11 |
6.082991580000002e-11 |
PASS |
| Force 2 (x) |
3.426419380000000e-11 |
9.562328420000000e-11 |
8.070000000000000e-11 |
-6.135909040000000e-11 |
PASS |
| Force 2 (y) |
3.426120780000000e-11 |
9.562087230000000e-11 |
8.070000000000000e-11 |
-6.135966450000001e-11 |
PASS |
| Force 2 (z) |
-3.935459450000000e-11 |
-1.001908840000000e-10 |
8.170000000000000e-11 |
6.083628950000000e-11 |
PASS |
| Force 3 (x) |
-8.054640710000000e-08 |
-1.551188191500000e-07 |
1.220000000000000e-07 |
7.457241204999998e-08 |
PASS |
| Force 3 (y) |
-8.054640730000000e-08 |
-1.551188160000000e-07 |
1.220000000000000e-07 |
7.457240869999999e-08 |
PASS |
| Force 3 (z) |
8.019915660000000e-08 |
1.564001835000000e-07 |
1.240000000000000e-07 |
-7.620102690000001e-08 |
PASS |
| Force 4 (x) |
8.047788430000000e-08 |
1.549998700000000e-07 |
1.220000000000000e-07 |
-7.452198570000000e-08 |
PASS |
| Force 4 (y) |
8.047788259999999e-08 |
1.549998758000000e-07 |
1.220000000000000e-07 |
-7.452199319999999e-08 |
PASS |
| Force 4 (z) |
-8.012044670000000e-08 |
-1.562800330000000e-07 |
1.240000000000000e-07 |
7.615958630000001e-08 |
PASS |