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 |
-8.158834985000000e+01 |
-8.158834999999999e+01 |
4.080000000000000e-06 |
1.499999910947736e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.150402624000000e+01 |
-1.150402635000000e+01 |
1.840000000000000e-07 |
1.100000002196566e-07 |
PASS |
| Hartree energy |
6.122738734000000e+01 |
6.122738745000000e+01 |
3.520000000000000e-07 |
-1.100000019960135e-07 |
PASS |
| Int[n*v_xc] |
-1.230937729000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
3.000000070585429e-08 |
PASS |
| Exchange energy |
-1.938297422000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
1.999999810209374e-08 |
PASS |
| Correlation energy |
-1.783339330000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.886932985000000e+01 |
3.886932990000000e+01 |
1.940000000000000e-07 |
-4.999999703159119e-08 |
PASS |
| External energy |
-1.605187080400000e+02 |
-1.605187081600000e+02 |
5.510000000000000e-07 |
1.199999815071351e-07 |
PASS |
| 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 |