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 |
-8.158834958000000e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
5.600000037020436e-07 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.150402621000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
1.499999999765578e-07 |
FAIL |
| Hartree energy |
6.122738710000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
-4.199999992238190e-07 |
FAIL |
| Int[n*v_xc] |
-1.230937726000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
6.000000141170858e-08 |
PASS |
| Exchange energy |
-1.938297420000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
3.999999975690116e-08 |
PASS |
| Correlation energy |
-1.783339320000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
9.999999939225290e-09 |
PASS |
| Kinetic energy |
3.886932973000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.000000023372195e-07 |
FAIL |
| External energy |
-1.605187077000000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
5.699999974240200e-07 |
FAIL |
| Eigenvalue [1] |
-1.055591000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-1.055591000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [5] |
-9.463230000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-9.463230000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [11] |
-5.365710000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [12] |
-5.365710000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [13] |
-2.268000000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [14] |
-2.268000000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
0.000000000000000e+00 |
PASS |