Input 13-U235.01-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 |
-5.326379651000000e+01 |
-5.326379768000000e+01 |
1.290000000000000e-06 |
1.170000004435678e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.894032390000000e+01 |
-1.894032462000000e+01 |
7.870000000000000e-07 |
7.200000027296483e-07 |
PASS |
| Hartree energy |
3.596580115000000e+01 |
3.596580156000000e+01 |
6.050000000000000e-07 |
-4.100000055018427e-07 |
PASS |
| Int[n*v_xc] |
-7.111976130000000e+00 |
-7.111976200000000e+00 |
3.560000000000000e-07 |
6.999999957457703e-08 |
PASS |
| Exchange energy |
-5.050598570000000e+00 |
-5.050598600000001e+00 |
2.530000000000000e-06 |
3.000000070585429e-08 |
PASS |
| Correlation energy |
-4.190490200000000e-01 |
-4.190490200000000e-01 |
2.100000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.167454952000000e+01 |
2.167455003000000e+01 |
7.480000000000000e-07 |
-5.099999995650251e-07 |
PASS |
| External energy |
-1.054345010700000e+02 |
-1.054345019400000e+02 |
1.270000000000000e-06 |
8.699999938244218e-07 |
PASS |
| Eigenvalue 1 |
-7.022196000000000e+00 |
-7.022196500000000e+00 |
5.500000000000000e-07 |
4.999999996257998e-07 |
PASS |
| Eigenvalue 1 |
-6.555930000000000e-01 |
-6.555930000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.555930000000000e-01 |
-6.555930000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.555930000000000e-01 |
-6.555930000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-3.563030000000000e-01 |
-3.563030000000000e-01 |
1.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.248830000000000e-01 |
-1.248830000000000e-01 |
6.240000000000000e-06 |
0.000000000000000e+00 |
PASS |
| mass |
4.284588700000000e+05 |
4.284588700000000e+05 |
2.140000000000000e-01 |
0.000000000000000e+00 |
PASS |
| z |
9.200000000000000e+01 |
9.200000000000000e+01 |
9.200000000000000e-01 |
0.000000000000000e+00 |
PASS |
| z valence |
1.200000000000000e+01 |
1.200000000000000e+01 |
1.200000000000000e-01 |
0.000000000000000e+00 |
PASS |
| l max |
3.000000000000000e+00 |
3.000000000000000e+00 |
3.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| l loc |
3.000000000000000e+00 |
3.000000000000000e+00 |
3.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| kbc |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| rcmax |
3.480000000000000e+00 |
3.480000000000000e+00 |
1.740000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| potential value 2 |
-7.127152340000001e-05 |
-7.127152340000001e-05 |
3.560000000000000e-12 |
0.000000000000000e+00 |
PASS |
| potential r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
4.900000000000000e-03 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-4.738904410000000e+00 |
-4.738904410000000e+00 |
2.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
9.900000000000001e-03 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-4.989735600000000e+00 |
-4.989735600000000e+00 |
2.490000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-2.128006800000000e-01 |
-2.128006800000000e-01 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.500000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
-2.243597900000000e-03 |
-2.243597900000000e-03 |
1.120000000000000e-16 |
0.000000000000000e+00 |
PASS |
| potential r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 400 |
2.889848280000000e-03 |
2.889848280000000e-03 |
1.440000000000000e-10 |
0.000000000000000e+00 |
PASS |
| projector r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
8.888205950000000e-01 |
8.888205950000000e-01 |
4.440000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
5.899280990000000e-02 |
5.899280990000000e-02 |
2.950000000000000e-09 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
7.712246120000000e-04 |
7.712246120000000e-04 |
3.860000000000000e-11 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
4.900000000000000e-03 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
9.859076320000000e-01 |
9.859076320000000e-01 |
4.930000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
1.966017940000000e+00 |
1.966017940000000e+00 |
9.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
1.187443410000000e+00 |
1.187443410000000e+00 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
9.900000000000001e-03 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
8.050994670000000e-01 |
8.050994670000000e-01 |
4.030000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
1.028300980000000e+00 |
1.028300980000000e+00 |
5.140000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
1.197857260000000e+00 |
1.197857260000000e+00 |
5.990000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
3.210697650000000e-01 |
3.210697650000000e-01 |
1.610000000000000e-08 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
6.809112330000000e-04 |
6.809112330000000e-04 |
3.400000000000000e-11 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
4.801616420000000e-02 |
4.801616420000000e-02 |
2.400000000000000e-09 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| projector r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.500000000000000e-01 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
1.669725820000000e-02 |
1.669725820000000e-02 |
8.350000000000000e-16 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
-5.291495870000000e-04 |
-5.291495870000000e-04 |
2.650000000000000e-17 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
-9.250308380000000e-04 |
-9.250308380000000e-04 |
4.630000000000000e-11 |
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 |
8.044006610000000e-06 |
8.044006610000000e-06 |
4.020000000000000e-13 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
-1.226666220000000e-04 |
-1.226666220000000e-04 |
6.130000000000000e-18 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
-5.450770210000000e-05 |
-5.450770210000000e-05 |
2.730000000000000e-12 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |