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 |
-8.577273821000000e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
-4.184388069999997e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.167735712000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
-1.733307600000007e-01 |
FAIL |
| Hartree energy |
6.522448061000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
3.997093090000000e+00 |
FAIL |
| Int[n*v_xc] |
-1.322038481000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
-9.110074899999994e-01 |
FAIL |
| Exchange energy |
-2.028267909000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
-8.997048499999991e-01 |
FAIL |
| Correlation energy |
-1.808606200000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
-2.526687000000005e-02 |
FAIL |
| Kinetic energy |
3.615785821000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.711471719999999e+00 |
FAIL |
| External energy |
-1.650638134000000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
-4.545105129999996e+00 |
FAIL |
| Eigenvalue [1] |
-2.226303000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170712000000000e+00 |
FAIL |
| Eigenvalue [2] |
-2.225954000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170363000000000e+00 |
FAIL |
| Eigenvalue [5] |
-7.233010000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.230220000000001e-01 |
FAIL |
| Eigenvalue [6] |
-7.220660000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.242570000000000e-01 |
FAIL |
| Eigenvalue [11] |
-6.291770000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.260599999999997e-02 |
FAIL |
| Eigenvalue [12] |
-6.279830000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.141199999999994e-02 |
FAIL |
| Eigenvalue [13] |
-2.414150000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.461499999999999e-02 |
FAIL |
| Eigenvalue [14] |
-2.278850000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-1.085000000000003e-03 |
PASS |