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 |
-5.332625041000000e+01 |
-5.332625041000000e+01 |
2.670000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.900363607000000e+01 |
-1.900363607000000e+01 |
9.500000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.596497939000000e+01 |
3.596497939000000e+01 |
1.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-7.112027090000000e+00 |
-7.112027170000000e+00 |
3.560000000000000e-07 |
8.000000040198074e-08 |
PASS |
| Exchange energy |
-5.050646920000000e+00 |
-5.050646970000000e+00 |
2.530000000000000e-07 |
4.999999969612645e-08 |
PASS |
| Correlation energy |
-4.190151100000000e-01 |
-4.190151100000000e-01 |
2.100000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.170440583000000e+01 |
2.170440583000000e+01 |
1.090000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| External energy |
-1.055259729800000e+02 |
-1.055259729800000e+02 |
5.280000000000000e-08 |
-1.421085471520200e-14 |
PASS |
| Eigenvalue 1 |
-7.051019000000000e+00 |
-7.051018999999999e+00 |
3.530000000000000e-05 |
-8.881784197001252e-16 |
PASS |
| Eigenvalue 1 |
-6.552430000000000e-01 |
-6.552430000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.552430000000000e-01 |
-6.552430000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.552430000000000e-01 |
-6.552420000000000e-01 |
3.280000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 1 |
-3.601690000000000e-01 |
-3.601690000000000e-01 |
1.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.249020000000000e-01 |
-1.249020000000000e-01 |
6.250000000000000e-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 |
-7.214386730000000e-05 |
-7.214386730000000e-05 |
3.610000000000000e-12 |
0.000000000000000e+00 |
PASS |
| potential r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
4.900000000000000e-03 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-4.783602890000000e+00 |
-4.783602890000000e+00 |
2.390000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
9.900000000000001e-03 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-4.981363170000000e+00 |
-4.981363170000000e+00 |
2.490000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
9.950000000000001e-02 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-2.061775200000000e-01 |
-2.061775200000000e-01 |
1.030000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
1.500000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
-3.777266420000000e-04 |
-3.777266420000000e-04 |
1.890000000000000e-11 |
5.421010862427522e-20 |
PASS |
| potential r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
2.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| potential value 400 |
2.929765290000000e-03 |
2.929765290000000e-03 |
1.460000000000000e-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 |