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 |
-8.577271960000000e+01 |
-8.158835014000000e+01 |
4.120000000000000e-07 |
-4.184369459999999e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.167692616000000e+01 |
-1.150402636000000e+01 |
1.380000000000000e-07 |
-1.728998000000015e-01 |
FAIL |
| Hartree energy |
6.522486365000000e+01 |
6.122738752000000e+01 |
3.060000000000000e-07 |
3.997476130000003e+00 |
FAIL |
| Int[n*v_xc] |
-1.322027804000000e+01 |
-1.230937732000000e+01 |
6.150000000000000e-08 |
-9.109007199999990e-01 |
FAIL |
| Exchange energy |
-2.028256929000000e+01 |
-1.938297424000000e+01 |
9.690000000000000e-08 |
-8.995950500000021e-01 |
FAIL |
| Correlation energy |
-1.808638540000000e+00 |
-1.783339330000000e+00 |
8.920000000000000e-08 |
-2.529921000000002e-02 |
FAIL |
| Kinetic energy |
3.615774854000000e+01 |
3.886932993000000e+01 |
1.210000000000000e-07 |
-2.711581389999999e+00 |
FAIL |
| External energy |
-1.650641119500000e+02 |
-1.605187082700000e+02 |
3.630000000000000e-07 |
-4.545403680000021e+00 |
FAIL |
| Eigenvalue [1] |
-2.226110000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170519000000000e+00 |
FAIL |
| Eigenvalue [2] |
-2.226098000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
-1.170507000000000e+00 |
FAIL |
| Eigenvalue [5] |
-7.232460000000001e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.230770000000000e-01 |
FAIL |
| Eigenvalue [6] |
-7.232240000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
2.230990000000000e-01 |
FAIL |
| Eigenvalue [11] |
-6.300980000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.352700000000003e-02 |
FAIL |
| Eigenvalue [12] |
-6.280640000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
-9.149299999999994e-02 |
FAIL |
| Eigenvalue [13] |
-2.349460000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-8.145999999999987e-03 |
FAIL |
| Eigenvalue [14] |
-2.344940000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
-7.694000000000006e-03 |
FAIL |