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 |
-8.577262899999999e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
-4.184278859999992e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.167727488000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
-1.732485200000013e-01 |
FAIL |
| Hartree energy |
6.522445202000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
3.997064500000000e+00 |
FAIL |
| Int[n*v_xc] |
-1.322037868000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
-9.110013599999984e-01 |
FAIL |
| Exchange energy |
-2.028267402000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
-8.996997800000024e-01 |
FAIL |
| Correlation energy |
-1.808606760000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
-2.526742999999998e-02 |
FAIL |
| Kinetic energy |
3.615785195000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.711477979999998e+00 |
FAIL |
| External energy |
-1.650637829800000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
-4.545074710000023e+00 |
FAIL |
| Eigenvalue [1] |
-2.226298000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170707000000000e+00 |
FAIL |
| Eigenvalue [2] |
-2.225951000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170360000000000e+00 |
FAIL |
| Eigenvalue [5] |
-7.232260000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.230970000000000e-01 |
FAIL |
| Eigenvalue [6] |
-7.220900000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.242330000000000e-01 |
FAIL |
| Eigenvalue [11] |
-6.292600000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.268900000000002e-02 |
FAIL |
| Eigenvalue [12] |
-6.281820000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.161100000000000e-02 |
FAIL |
| Eigenvalue [13] |
-2.413620000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.456199999999999e-02 |
FAIL |
| Eigenvalue [14] |
-2.279310000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.130999999999993e-03 |
FAIL |