Input 07-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 |
-2.079703679000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-1.934699999992517e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357634000000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.024999999996723e-04 |
PASS |
| Hartree energy |
1.803609826000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
2.648399999998219e-04 |
PASS |
| Int[n*v_xc] |
-5.879639360000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.968300000005698e-04 |
PASS |
| Exchange energy |
-3.282943900000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.302999999996835e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815701880000000e+00 |
7.815807830000000e+00 |
1.170000000000000e-04 |
-1.059500000000213e-04 |
PASS |
| External energy |
-4.336589291000000e+01 |
-4.336591797000000e+01 |
3.270000000000000e-04 |
2.505999999868891e-05 |
PASS |
| Eigenvalue 1 |
-1.051620000000000e+00 |
-1.051617000000000e+00 |
1.260000000000000e-05 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue 2 |
-5.424070000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue 3 |
-5.424000000000000e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
-2.899999999994574e-05 |
PASS |
| Eigenvalue 4 |
-5.423890000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.299999999999525e-05 |
PASS |