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 |
-8.577277162000000e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
-4.184421479999997e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.167730544000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
-1.732790800000004e-01 |
FAIL |
| Hartree energy |
6.522456643000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
3.997178909999995e+00 |
FAIL |
| Int[n*v_xc] |
-1.322038856000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
-9.110112399999988e-01 |
FAIL |
| Exchange energy |
-2.028268364000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
-8.997093999999990e-01 |
FAIL |
| Correlation energy |
-1.808604670000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
-2.526534000000003e-02 |
FAIL |
| Kinetic energy |
3.615786977000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.711460160000001e+00 |
FAIL |
| External energy |
-1.650639026600000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
-4.545194390000006e+00 |
FAIL |
| Eigenvalue [1] |
-2.226289000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170698000000000e+00 |
FAIL |
| Eigenvalue [2] |
-2.225961000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170370000000000e+00 |
FAIL |
| Eigenvalue [5] |
-7.232420000000001e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.230810000000000e-01 |
FAIL |
| Eigenvalue [6] |
-7.221740000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.241490000000000e-01 |
FAIL |
| Eigenvalue [11] |
-6.291610000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.258999999999995e-02 |
FAIL |
| Eigenvalue [12] |
-6.281590000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.158800000000000e-02 |
FAIL |
| Eigenvalue [13] |
-2.409440000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.414399999999999e-02 |
FAIL |
| Eigenvalue [14] |
-2.283710000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.570999999999989e-03 |
FAIL |