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 |
-2.471726155600000e+02 |
-2.471726160000000e+02 |
1.100000000000000e-05 |
4.400000079840538e-07 |
PASS |
Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
Hartree energy |
4.643667302000000e+01 |
4.643667351000000e+01 |
9.860000000000000e-06 |
-4.899999979102176e-07 |
PASS |
Exchange energy |
-2.776230714000000e+01 |
-2.776230672000000e+01 |
9.680000000000001e-07 |
-4.199999992238190e-07 |
PASS |
Correlation energy |
-2.036663320000000e+00 |
-2.036663360000000e+00 |
1.020000000000000e-07 |
3.999999975690116e-08 |
PASS |
External energy |
-2.107867957100000e+02 |
-2.107867965600000e+02 |
1.910000000000000e-05 |
8.499999921696144e-07 |
PASS |
Eigenvalues sum |
-3.353198228000000e+01 |
-3.353198131000000e+01 |
1.650000000000000e-05 |
-9.700000020984589e-07 |
PASS |
Kinetic energy |
1.237767603600000e+02 |
1.237767599200000e+02 |
9.550000000000000e-06 |
4.399999937731991e-07 |
PASS |
Hubbard energy |
2.120101600000000e-01 |
2.120170000000000e-01 |
1.060000000000000e-05 |
-6.840000000007951e-06 |
PASS |
Total Magnetic Moment |
9.000000000000000e-06 |
6.000000000000000e-06 |
3.000000000000000e-05 |
3.000000000000000e-06 |
PASS |
Local Magnetic Moment (Ni1) |
3.349097000000000e+00 |
3.349096000000000e+00 |
1.670000000000000e-05 |
1.000000000139778e-06 |
PASS |
Local Magnetic Moment (Ni2) |
-3.349097000000000e+00 |
-3.349096000000000e+00 |
1.670000000000000e-05 |
-1.000000000139778e-06 |
PASS |
Local Magnetic Moment (O1) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-06 |
PASS |
Local Magnetic Moment (O2) |
1.000000000000000e-06 |
0.000000000000000e+00 |
2.000000000000000e-06 |
1.000000000000000e-06 |
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 |
-3.091355000000000e+00 |
-3.091355000000000e+00 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 8 |
-2.961429000000000e+00 |
-2.961429000000000e+00 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 16 |
-4.388940000000000e-01 |
-4.390400000000000e-01 |
2.200000000000000e-04 |
1.459999999999795e-04 |
PASS |
Eigenvalue 17 |
-1.660720000000000e-01 |
-1.660720000000000e-01 |
8.300000000000000e-06 |
0.000000000000000e+00 |
PASS |
Occupation Ni2 down 3d4 |
8.726348300000000e-01 |
8.726350300000000e-01 |
4.360000000000000e-07 |
-2.000000000057511e-07 |
PASS |
Occupation Ni2 down 3d5 |
8.887798099999999e-01 |
8.887802600000000e-01 |
4.500000000000000e-06 |
-4.500000000406956e-07 |
PASS |
Force 1 (x) |
1.434098890000000e-10 |
1.517134210000000e-10 |
8.399999999999999e-11 |
-8.303531999999984e-12 |
PASS |
Force 1 (y) |
1.434030020000000e-10 |
1.517193457500000e-10 |
8.399999999999999e-11 |
-8.316343750000027e-12 |
PASS |
Force 1 (z) |
-1.423422750000000e-10 |
-1.611236180000000e-10 |
1.350000000000000e-10 |
1.878134300000002e-11 |
PASS |
Force 2 (x) |
1.434418320000000e-10 |
1.517093850000000e-10 |
8.399999999999999e-11 |
-8.267553000000017e-12 |
PASS |
Force 2 (y) |
1.434442500000000e-10 |
1.517133880000000e-10 |
8.399999999999999e-11 |
-8.269137999999994e-12 |
PASS |
Force 2 (z) |
-1.423564690000000e-10 |
-1.611362100000000e-10 |
1.350000000000000e-10 |
1.877974100000001e-11 |
PASS |
Force 3 (x) |
-1.454295500000000e-07 |
-1.750619890000000e-07 |
1.740000000000000e-07 |
2.963243899999999e-08 |
PASS |
Force 3 (y) |
-1.454295450000000e-07 |
-1.750619900000000e-07 |
1.740000000000000e-07 |
2.963244500000001e-08 |
PASS |
Force 3 (z) |
1.463126960000000e-07 |
1.763560490000000e-07 |
1.740000000000000e-07 |
-3.004335299999998e-08 |
PASS |
Force 4 (x) |
1.451426980000000e-07 |
1.748036956500000e-07 |
1.740000000000000e-07 |
-2.966099764999999e-08 |
PASS |
Force 4 (y) |
1.451426980000000e-07 |
1.748036900000000e-07 |
1.740000000000000e-07 |
-2.966099199999999e-08 |
PASS |
Force 4 (z) |
-1.460279970000000e-07 |
-1.760444970000000e-07 |
1.740000000000000e-07 |
3.001649999999998e-08 |
PASS |