Input 07-sic.02-scdm.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.092812343000000e+01 |
-2.092803039000000e+01 |
1.360000000000000e-04 |
-9.303999999943358e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.491549840000000e+00 |
-5.491413290000000e+00 |
6.830000000000001e-05 |
-1.365500000005682e-04 |
FAIL |
| Hartree energy |
1.818234495000000e+01 |
1.818240126000000e+01 |
1.510000000000000e-04 |
-5.630999999794994e-05 |
PASS |
| Int[n*v_xc] |
-6.191487780000000e+00 |
-6.191510470000000e+00 |
2.480000000000000e-04 |
2.268999999976984e-05 |
PASS |
| Exchange energy |
-3.445716420000000e+00 |
-3.445726310000000e+00 |
1.350000000000000e-04 |
9.889999999845855e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.925537390000000e+00 |
7.925231240000000e+00 |
1.860000000000000e-04 |
3.061500000001161e-04 |
FAIL |
| External energy |
-4.359028759000000e+01 |
-4.358993515000000e+01 |
3.820000000000000e-04 |
-3.524400000003425e-04 |
PASS |
| Eigenvalue 1 |
-1.070272000000000e+00 |
-1.070247000000000e+00 |
1.040000000000000e-05 |
-2.499999999994174e-05 |
FAIL |
| Eigenvalue 2 |
-5.607150000000000e-01 |
-5.607010000000000e-01 |
8.800000000000000e-06 |
-1.399999999995849e-05 |
FAIL |
| Eigenvalue 3 |
-5.603170000000000e-01 |
-5.603030000000000e-01 |
7.700000000000001e-06 |
-1.399999999995849e-05 |
FAIL |
| Eigenvalue 4 |
-5.544700000000000e-01 |
-5.544559999999999e-01 |
1.160000000000000e-05 |
-1.400000000006951e-05 |
FAIL |