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 |
| 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 |
| Total energy (libxc5) |
-6.750542320000000e+00 |
-6.750229740000000e+00 |
3.380000000000000e-07 |
-3.125800000001178e-04 |
FAIL |
| Eigenvalues sum (libxc5) |
-2.998619910000000e+00 |
-2.998096100000000e+00 |
1.500000000000000e-06 |
-5.238099999997914e-04 |
FAIL |
| Hartree energy (libxc5) |
4.641741420000000e+00 |
4.641603870000000e+00 |
2.320000000000000e-07 |
1.375499999998198e-04 |
FAIL |
| Int[n*v_xc] (libxc5) |
-3.071772860000000e+00 |
-3.071689770000000e+00 |
1.540000000000000e-07 |
-8.308999999995237e-05 |
FAIL |
| Exchange energy (libxc5) |
-2.181954330000000e+00 |
-2.181901300000000e+00 |
1.090000000000000e-08 |
-5.302999999967639e-05 |
FAIL |
| Kinetic energy (libxc5) |
1.084813567000000e+01 |
1.084775135000000e+01 |
5.420000000000000e-08 |
3.843200000002156e-04 |
FAIL |
| External energy (libxc5) |
-2.005846461000000e+01 |
-2.005800189000000e+01 |
1.000000000000000e-07 |
-4.627200000015819e-04 |
FAIL |
| Eigenvalue [1] (libxc5) |
-1.499310000000000e+00 |
-1.499048000000000e+00 |
7.500000000000000e-06 |
-2.619999999997624e-04 |
FAIL |
| energy_density |
1.310597087683550e+01 |
1.310568217277475e+01 |
3.470000000000000e-04 |
2.887040607504332e-04 |
PASS |