Input 02-curvilinear_coordinates.01-gygi.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 |
-2.893418640000000e+00 |
-2.893418720000000e+00 |
1.450000000000000e-07 |
7.999999995789153e-08 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.160274170000000e+00 |
-1.160274170000000e+00 |
5.800000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.041896220000000e+00 |
2.041896305000000e+00 |
9.350000000000000e-08 |
-8.499999992750418e-08 |
PASS |
| Int[n*v_xc] |
-1.303755670000000e+00 |
-1.303755710000000e+00 |
6.520000000000000e-08 |
3.999999997894577e-08 |
PASS |
| Exchange energy |
-8.830983500000000e-01 |
-8.830983800000000e-01 |
4.420000000000000e-07 |
2.999999992869817e-08 |
PASS |
| Correlation energy |
-1.119055800000000e-01 |
-1.119055800000000e-01 |
5.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.902412430000000e+00 |
2.902412440000000e+00 |
1.450000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-6.842724950000000e+00 |
-6.842724950000000e+00 |
3.420000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue |
-5.801370000000000e-01 |
-5.801370000000000e-01 |
2.900000000000000e-05 |
0.000000000000000e+00 |
PASS |