Input 10-helium_upf.02-gs_filter_ts.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.895838190000000e+00 |
-2.895838060000000e+00 |
1.450000000000000e-07 |
-1.300000000981072e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.162883440000000e+00 |
-1.162883380000000e+00 |
5.810000000000000e-08 |
-6.000000007944095e-08 |
FAIL |
| Hartree energy |
2.025381430000000e+00 |
2.025381360000000e+00 |
1.010000000000000e-07 |
7.000000001866624e-08 |
PASS |
| Int[n*v_xc] |
-1.334488520000000e+00 |
-1.334488480000000e+00 |
6.670000000000000e-08 |
-3.999999997894577e-08 |
PASS |
| Exchange energy |
-9.968507700000000e-01 |
-9.968507300000000e-01 |
4.980000000000000e-07 |
-3.999999997894577e-08 |
PASS |
| Correlation energy |
-4.521107000000000e-02 |
-4.521107000000000e-02 |
2.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.652051700000000e+00 |
2.652051540000000e+00 |
1.330000000000000e-07 |
1.599999999157831e-07 |
FAIL |
| External energy |
-6.531209240000000e+00 |
-6.531209040000000e+00 |
3.270000000000000e-07 |
-1.999999996726842e-07 |
PASS |
| Eigenvalue 1 |
-5.814420000000000e-01 |
-5.814420000000000e-01 |
2.910000000000000e-05 |
0.000000000000000e+00 |
PASS |
| z |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| z valence |
2.000000000000000e+00 |
2.000000000000000e+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 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| kbc |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| rcmax |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| potential r 2 |
3.125000000000000e-03 |
3.125000000000000e-03 |
1.560000000000000e-05 |
0.000000000000000e+00 |
PASS |
| potential value 2 |
-7.180912230000000e+00 |
-7.180912160000000e+00 |
3.590000000000000e-07 |
-6.999999957457703e-08 |
PASS |
| potential r 50 |
1.008076200000000e-02 |
1.008076200000000e-02 |
5.040000000000000e-09 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-7.178775810000000e+00 |
-7.178775740000000e+00 |
3.590000000000000e-07 |
-7.000000046275545e-08 |
PASS |
| potential r 100 |
3.414524000000000e-02 |
3.414524000000000e-02 |
1.710000000000000e-07 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-7.149466330000000e+00 |
-7.149466260000001e+00 |
3.570000000000000e-07 |
-6.999999957457703e-08 |
PASS |
| potential r 200 |
3.917452960000000e-01 |
3.917452960000000e-01 |
1.960000000000000e-08 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-3.830646180000000e+00 |
-3.830646200000000e+00 |
1.920000000000000e-06 |
2.000000032253979e-08 |
PASS |