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 |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.499312000000000e+00 |
-1.499312000000000e+00 |
7.500000000000000e-14 |
-2.220446049250313e-16 |
PASS |
| energy_density |
1.310598135539320e+01 |
1.310568217277475e+01 |
3.470000000000000e-04 |
2.991826184501889e-04 |
PASS |
| Total energy |
-6.750545080000000e+00 |
-6.750545089999999e+00 |
1.100000000000000e-08 |
9.999999051046871e-09 |
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 |
-2.998623820000000e+00 |
-2.998623835000000e+00 |
5.500000000000000e-09 |
1.499999990883794e-08 |
FAIL |
| Hartree energy |
4.641743600000000e+00 |
4.641743610000000e+00 |
2.320000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Int[n*v_xc] |
-3.071774170000000e+00 |
-3.071774180000000e+00 |
1.540000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Exchange energy |
-2.181955170000000e+00 |
-2.181955170000000e+00 |
2.180000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.084814218000000e+01 |
1.084814221000000e+01 |
5.420000000000000e-08 |
-3.000000070585429e-08 |
PASS |
| External energy |
-2.005847235000000e+01 |
-2.005847238500000e+01 |
1.650000000000000e-08 |
3.500000289591298e-08 |
FAIL |