Input 11-isotopes.02-tritium.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.573485100000000e-01 |
-4.573499200000000e-01 |
1.500000000000000e-06 |
1.410000000034994e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.326339000000000e-01 |
-2.326352000000000e-01 |
1.420000000000000e-06 |
1.299999999981871e-06 |
PASS |
| Hartree energy |
2.953918400000000e-01 |
2.953923500000000e-01 |
5.280000000000000e-07 |
-5.100000000091143e-07 |
PASS |
| Int[n*v_xc] |
-3.258796800000000e-01 |
-3.258820000000000e-01 |
1.630000000000000e-05 |
2.320000000000100e-06 |
PASS |
| Exchange energy |
-2.405990000000000e-01 |
-2.406008400000000e-01 |
2.000000000000000e-06 |
1.840000000002950e-06 |
PASS |
| Correlation energy |
-1.460346000000000e-02 |
-1.460338000000000e-02 |
9.350000000000000e-08 |
-8.000000000125962e-08 |
PASS |
| Kinetic energy |
4.515287800000000e-01 |
4.515376700000000e-01 |
9.639999999999999e-06 |
-8.889999999983633e-06 |
PASS |
| External energy |
-9.490609800000001e-01 |
-9.490701100000000e-01 |
9.850000000000001e-06 |
9.129999999912819e-06 |
PASS |
| Eigenvalue 1 |
-2.326340000000000e-01 |
-2.326360000000000e-01 |
1.160000000000000e-05 |
2.000000000002000e-06 |
PASS |
| mass |
5.497920000000000e+03 |
5.497920000000000e+03 |
2.750000000000000e-01 |
0.000000000000000e+00 |
PASS |
| z |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| z valence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| l max |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| l loc |
-1.000000000000000e+00 |
-1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| kbc |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| rcmax |
1.570000000000000e+00 |
1.570000000000000e+00 |
7.850000000000000e-02 |
0.000000000000000e+00 |
PASS |
| potential r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
5.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| potential value 2 |
-2.734741680000000e+00 |
-2.734741680000000e+00 |
1.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
2.450000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-9.549940080000000e-01 |
-9.549940080000000e-01 |
4.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
4.950000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-1.151046400000000e-01 |
-1.151046800000000e-01 |
5.760000000000000e-08 |
4.000000000670134e-08 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-1.535092810000000e-03 |
-1.535095000000000e-03 |
7.680000000000000e-09 |
2.189999999922809e-09 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.490000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
1.365802150000000e-05 |
1.365802150000000e-05 |
6.830000000000000e-13 |
0.000000000000000e+00 |
PASS |
| potential r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
5.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
-2.952988610000000e+00 |
-2.952988610000000e+00 |
1.480000000000000e-14 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
-1.027671770000000e+01 |
-1.027671770000000e+01 |
5.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| projector r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
2.450000000000000e-01 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
2.344489380000000e-01 |
2.344489380000000e-01 |
1.170000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
-2.077307220000000e+00 |
-2.077307220000000e+00 |
1.040000000000000e-14 |
0.000000000000000e+00 |
PASS |
| projector r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
4.950000000000000e-01 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
-3.552949670000000e-02 |
-3.552949670000000e-02 |
1.780000000000000e-09 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
1.383008550000000e-01 |
1.383008550000000e-01 |
6.920000000000000e-09 |
0.000000000000000e+00 |
PASS |
| projector r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
-9.451944520000000e-06 |
-9.451944520000000e-06 |
4.730000000000000e-13 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
-6.668730130000000e-07 |
-6.668730130000000e-07 |
3.330000000000000e-14 |
0.000000000000000e+00 |
PASS |
| projector r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.490000000000000e-01 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |