Input 15-calcium_psp8_sic.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 |
-8.706604999999999e-01 |
-8.706602500000000e-01 |
3.000000000000000e-07 |
-2.499999999239222e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
3.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.759830500000001e-01 |
-5.759827800000000e-01 |
3.000000000000000e-07 |
-2.700000000244174e-07 |
PASS |
| Hartree energy |
1.547828800000000e-01 |
1.547828500000000e-01 |
3.000000000000000e-07 |
3.000000001196490e-08 |
PASS |
| Int[n*v_xc] |
-4.398993200000000e-01 |
-4.398992100000000e-01 |
3.000000000000000e-07 |
-1.099999999976120e-07 |
PASS |
| Exchange energy |
-4.800562400000000e-01 |
-4.800561900000000e-01 |
3.000000000000000e-07 |
-5.000000002919336e-08 |
PASS |
| Correlation energy |
-9.973765000000000e-02 |
-9.973764000000000e-02 |
3.000000000000000e-07 |
-9.999999994736442e-09 |
PASS |
| Kinetic energy |
4.918431000000000e-01 |
4.918431900000000e-01 |
3.000000000000000e-07 |
-9.000000000813912e-08 |
PASS |
| External energy |
-1.247058360000000e+00 |
-1.247058490000000e+00 |
3.000000000000000e-07 |
1.299999998760626e-07 |
PASS |
| Eigenvalue [1] |
-2.879920000000000e-01 |
-2.879910000000000e-01 |
2.000000000000000e-04 |
-1.000000000028756e-06 |
PASS |
| Occupation [1] |
2.000000000000000e+00 |
2.000000000000000e+00 |
2.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-2.212640000000000e-01 |
-2.212020000000000e-01 |
2.000000000000000e-04 |
-6.199999999997874e-05 |
PASS |
| Occupation [2] |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3] |
-2.212640000000000e-01 |
-2.211200000000000e-01 |
2.000000000000000e-04 |
-1.439999999999775e-04 |
PASS |
| Occupation [3] |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-2.204910000000000e-01 |
-2.204890000000000e-01 |
2.000000000000000e-04 |
-2.000000000002000e-06 |
PASS |
| Occupation [4] |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.000000000000000e-04 |
0.000000000000000e+00 |
PASS |