Input 18-mgga.01-br89.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.750418960000000e+00 |
-6.750418959999999e+00 |
3.380000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.998437430000000e+00 |
-2.998437430000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.641654290000000e+00 |
4.641654290000000e+00 |
2.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-3.071720390000000e+00 |
-3.071720390000000e+00 |
1.540000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Exchange energy |
-2.181920730000000e+00 |
-2.181920730000000e+00 |
1.090000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.084788872000000e+01 |
1.084788872000000e+01 |
5.420000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.005816814000000e+01 |
-2.005816814000000e+01 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.499219000000000e+00 |
-1.499219000000000e+00 |
7.500000000000000e-06 |
0.000000000000000e+00 |
PASS |
| energy_density |
1.310557689586350e+01 |
1.310557689667000e+01 |
1.720000000000000e-09 |
-8.064997558676623e-10 |
PASS |