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 |
-4.573541600000000e-01 |
-4.573555200000000e-01 |
1.500000000000000e-06 |
1.360000000005801e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.326367700000000e-01 |
-2.326380600000000e-01 |
1.420000000000000e-06 |
1.290000000014890e-06 |
PASS |
| Hartree energy |
2.953953700000000e-01 |
2.953958500000000e-01 |
5.280000000000000e-07 |
-4.800000000249049e-07 |
PASS |
| Int[n*v_xc] |
-3.258836900000000e-01 |
-3.258820000000000e-01 |
1.630000000000000e-05 |
-1.689999999998637e-06 |
PASS |
| Exchange energy |
-2.406025700000000e-01 |
-2.406044000000000e-01 |
2.000000000000000e-06 |
1.830000000008214e-06 |
PASS |
| Correlation energy |
-1.460314000000000e-02 |
-1.460305000000000e-02 |
9.900000000000000e-08 |
-8.999999999946551e-08 |
PASS |
| Kinetic energy |
4.515484600000000e-01 |
4.515570000000000e-01 |
2.260000000000000e-05 |
-8.540000000001324e-06 |
PASS |
| External energy |
-9.490866600000000e-01 |
-9.490956200000000e-01 |
9.860000000000000e-06 |
8.960000000057811e-06 |
PASS |
| Eigenvalue 1 |
-2.326370000000000e-01 |
-2.326360000000000e-01 |
1.160000000000000e-05 |
-1.000000000001000e-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 |
-2.737219380000000e+00 |
-2.737219380000000e+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 |
-9.545813750000000e-01 |
-9.545813750000000e-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 |
-1.153312750000000e-01 |
-1.153312750000000e-01 |
5.770000000000000e-09 |
0.000000000000000e+00 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-1.522462430000000e-03 |
-1.522462430000000e-03 |
7.610000000000000e-11 |
0.000000000000000e+00 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.490000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
1.579092590000000e-05 |
1.579092590000000e-05 |
7.900000000000000e-13 |
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 |