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 |
-2.471481309400000e+02 |
-2.471481281000000e+02 |
1.110000000000000e-05 |
-2.839999979187269e-06 |
PASS |
Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
Hartree energy |
4.641776877000000e+01 |
4.641776690000000e+01 |
7.890000000000001e-06 |
1.869999998405092e-06 |
PASS |
Exchange energy |
-2.775870328000000e+01 |
-2.775870298000000e+01 |
1.390000000000000e-06 |
-2.999999999531155e-07 |
PASS |
Correlation energy |
-2.036583830000000e+00 |
-2.036583820000000e+00 |
1.200000000000000e-07 |
-9.999999939225290e-09 |
PASS |
External energy |
-2.107134490600000e+02 |
-2.107134514200000e+02 |
1.160000000000000e-05 |
2.360000024737019e-06 |
PASS |
Eigenvalues sum |
-3.352501030000000e+01 |
-3.352500638000000e+01 |
7.760000000000000e-06 |
-3.919999997492596e-06 |
PASS |
Kinetic energy |
1.237431118300000e+02 |
1.237431129600000e+02 |
7.000000000000000e-06 |
-1.130000001126064e-06 |
PASS |
Hubbard energy |
2.120171700000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
1.699999999937862e-07 |
PASS |
Total Magnetic Moment |
5.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
-9.999999999999997e-07 |
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 |
8.725039800000000e-01 |
8.725035000000000e-01 |
4.360000000000000e-06 |
4.799999999693938e-07 |
PASS |
Occupation Ni2 down 3d5 |
8.885768600000000e-01 |
8.885771099999999e-01 |
1.030000000000000e-06 |
-2.499999999239222e-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 |
Stress (11) |
6.377605755000000e-02 |
6.377605628999999e-02 |
5.380000000000000e-09 |
1.260000007108353e-09 |
PASS |
Stress (22) |
6.377605755000000e-02 |
6.377605628999999e-02 |
5.670000000000000e-09 |
1.260000007108353e-09 |
PASS |
Stress (33) |
6.376453534000000e-02 |
6.376453406000000e-02 |
4.410000000000000e-09 |
1.279999994885372e-09 |
PASS |
Stress (12) |
-1.163245174000000e-03 |
-1.163244370000000e-03 |
8.130000000000000e-10 |
-8.040000000399811e-10 |
PASS |
Stress (21) |
-1.163245174000000e-03 |
-1.163244370000000e-03 |
8.130000000000000e-10 |
-8.040000000399811e-10 |
PASS |
Stress (23) |
1.003858883000000e-03 |
1.003858088000000e-03 |
2.700000000000000e-18 |
7.950000000759433e-10 |
FAIL |
Stress (32) |
1.003858883000000e-03 |
1.003858088000000e-03 |
2.660000000000000e-18 |
7.950000000759433e-10 |
FAIL |
Stress (31) |
1.003858883000000e-03 |
1.003858088000000e-03 |
2.430000000000000e-18 |
7.950000000759433e-10 |
FAIL |
Stress (13) |
1.003858883000000e-03 |
1.003858088000000e-03 |
2.200000000000000e-18 |
7.950000000759433e-10 |
FAIL |
Pressure (H/b^3) |
-6.377221680000000e-02 |
-6.377221550000001e-02 |
5.110000000000000e-09 |
-1.299999996540180e-09 |
PASS |
Pressure (GPa) |
-1.876244079820000e+03 |
-1.876244042540000e+03 |
1.500000000000000e-04 |
-3.728000001501641e-05 |
PASS |
Hubbard Stress (11) |
-7.485874557000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
2.786000000577077e-10 |
PASS |
Hubbard Stress (22) |
-7.485874557000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
2.786000000577077e-10 |
PASS |
Hubbard Stress (33) |
-7.485874557000000e-04 |
-7.485877343000000e-04 |
5.000000000000000e-09 |
2.786000000577077e-10 |
PASS |