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) |
-6.750229740000000e+00 |
-6.750229740000000e+00 |
3.380000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum (libxc5) |
-2.998096100000000e+00 |
-2.998096100000000e+00 |
1.500000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Hartree energy (libxc5) |
4.641603870000000e+00 |
4.641603870000000e+00 |
2.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] (libxc5) |
-3.071689770000000e+00 |
-3.071689770000000e+00 |
1.540000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy (libxc5) |
-2.181901300000000e+00 |
-2.181901300000000e+00 |
1.090000000000000e-08 |
4.440892098500626e-16 |
PASS |
| Kinetic energy (libxc5) |
1.084775135000000e+01 |
1.084775135000000e+01 |
5.420000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy (libxc5) |
-2.005800189000000e+01 |
-2.005800189000000e+01 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] (libxc5) |
-1.499048000000000e+00 |
-1.499048000000000e+00 |
7.500000000000000e-06 |
2.220446049250313e-16 |
PASS |
| energy_density |
1.310536628464300e+01 |
1.310568217277475e+01 |
3.470000000000000e-04 |
-3.158881317482098e-04 |
PASS |