Input 18-Bi_pseudodojo_fr.01-gs.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 |
-8.158835051000000e+01 |
-1.561430137700000e+02 |
7.810000000000000e-08 |
7.455466326000001e+01 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.150402648000000e+01 |
-3.863362481000000e+01 |
1.930000000000000e-07 |
2.712959833000000e+01 |
FAIL |
| Hartree energy |
6.122738777000000e+01 |
1.205197287800000e+02 |
6.030000000000000e-08 |
-5.929234101000001e+01 |
FAIL |
| Int[n*v_xc] |
-1.230937735000000e+01 |
-5.367948343000000e+01 |
2.680000000000000e-07 |
4.137010608000000e+01 |
FAIL |
| Exchange energy |
-1.938297427000000e+01 |
-4.739893224999999e+01 |
2.370000000000000e-07 |
2.801595798000000e+01 |
FAIL |
| Correlation energy |
-1.783339330000000e+00 |
-3.270211360000000e+00 |
1.640000000000000e-07 |
1.486872030000000e+00 |
FAIL |
| Kinetic energy |
3.886933004000000e+01 |
9.127189713500000e+01 |
5.500000000000000e-09 |
-5.240256709500000e+01 |
FAIL |
| External energy |
-1.605187086000000e+02 |
-3.172654972600000e+02 |
1.590000000000000e-07 |
1.567467886600000e+02 |
FAIL |
| Eigenvalue [1] |
-1.055591000000000e+00 |
-1.465076300000000e+01 |
7.330000000000000e-06 |
1.359517200000000e+01 |
FAIL |
| Eigenvalue [2] |
-1.055591000000000e+00 |
-6.136905000000000e+00 |
5.850000000000000e-06 |
5.081314000000001e+00 |
FAIL |
| Eigenvalue [5] |
-9.463230000000000e-01 |
-6.136905000000000e+00 |
1.740000000000000e-05 |
5.190582000000001e+00 |
FAIL |
| Eigenvalue [6] |
-9.463230000000000e-01 |
-6.136905000000000e+00 |
1.740000000000000e-05 |
5.190582000000001e+00 |
FAIL |
| Eigenvalue [11] |
-5.365710000000000e-01 |
-1.465076300000000e+01 |
7.330000000000000e-06 |
1.411419200000000e+01 |
FAIL |
| Eigenvalue [12] |
-5.365710000000000e-01 |
-6.136905000000000e+00 |
5.850000000000000e-06 |
5.600334000000000e+00 |
FAIL |
| Eigenvalue [13] |
-2.268000000000000e-01 |
-6.136905000000000e+00 |
1.740000000000000e-05 |
5.910105000000001e+00 |
FAIL |
| Eigenvalue [14] |
-2.268000000000000e-01 |
-6.136905000000000e+00 |
1.740000000000000e-05 |
5.910105000000001e+00 |
FAIL |