Input 18-mgga.03-lda.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
5.220000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.665659940000000e+00 |
-6.665659940000000e+00 |
3.330000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.781904430000000e+00 |
-2.781904430000000e+00 |
1.390000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.535788790000000e+00 |
4.535788790000000e+00 |
2.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-2.705049300000000e+00 |
-2.705049300000000e+00 |
2.710000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Exchange energy |
-1.906834330000000e+00 |
-1.906834330000000e+00 |
9.529999999999999e-10 |
2.220446049250313e-16 |
PASS |
| Correlation energy |
-1.461816900000000e-01 |
-1.461816900000000e-01 |
7.310000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.052810262000000e+01 |
1.052810262000000e+01 |
5.260000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.967653879000000e+01 |
-1.967653879000000e+01 |
1.970000000000000e-13 |
3.552713678800501e-15 |
PASS |
| Eigenvalue [1] |
-1.390952000000000e+00 |
-1.390952000000000e+00 |
6.950000000000000e-06 |
0.000000000000000e+00 |
PASS |