Input 18-Bi_pseudodojo_fr.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
-1.000000000000000e+00 |
FAIL |
| Total energy |
-8.577278382999999e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
-4.184433689999992e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.167726986000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
-1.732434999999999e-01 |
FAIL |
| Hartree energy |
6.522460993000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
3.997222409999999e+00 |
FAIL |
| Int[n*v_xc] |
-1.322037210000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
-9.109947799999993e-01 |
FAIL |
| Exchange energy |
-2.028266657000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
-8.996923300000006e-01 |
FAIL |
| Correlation energy |
-1.808609550000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
-2.527021999999990e-02 |
FAIL |
| Kinetic energy |
3.615784792000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.711482009999997e+00 |
FAIL |
| External energy |
-1.650639298600000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
-4.545221590000011e+00 |
FAIL |
| Eigenvalue [1] |
-2.226270000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170679000000000e+00 |
FAIL |
| Eigenvalue [2] |
-2.225977000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170386000000000e+00 |
FAIL |
| Eigenvalue [5] |
-7.231950000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.231280000000000e-01 |
FAIL |
| Eigenvalue [6] |
-7.223230000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.240000000000000e-01 |
FAIL |
| Eigenvalue [11] |
-6.294630000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.289199999999997e-02 |
FAIL |
| Eigenvalue [12] |
-6.282270000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.165599999999996e-02 |
FAIL |
| Eigenvalue [13] |
-2.403470000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.354700000000000e-02 |
FAIL |
| Eigenvalue [14] |
-2.289930000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-2.193000000000001e-03 |
FAIL |