Input 10-intersite.02-silicon.inp
Matches
Name |
Value |
Reference |
Precision |
Difference |
Status |
SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
Total energy |
-2.228807027900000e+02 |
-2.228807026000000e+02 |
1.800000000000000e-06 |
-1.899999801935337e-07 |
PASS |
Ion-ion energy |
-2.127032468100000e+02 |
-2.127032468100000e+02 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
-8.331634270000000e+00 |
-8.331634510000001e+00 |
1.600000000000000e-06 |
2.400000003177638e-07 |
PASS |
Hartree energy |
1.729242793000000e+01 |
1.729242832000000e+01 |
6.160000000000000e-07 |
-3.900000002943216e-07 |
PASS |
Exchange energy |
-7.519434412000000e+01 |
-7.519434432999999e+01 |
3.760000000000000e-07 |
2.099999960591958e-07 |
PASS |
Correlation energy |
-1.006143570000000e+01 |
-1.006143570000000e+01 |
5.030000000000000e-08 |
0.000000000000000e+00 |
PASS |
Kinetic energy |
8.936629970000000e+01 |
8.936630008000000e+01 |
6.650000000000000e-07 |
-3.800000030196315e-07 |
PASS |
External energy |
-3.699614784000000e+01 |
-3.699614839000000e+01 |
9.900000000000001e-07 |
5.500000028746399e-07 |
PASS |
Hubbard energy |
5.415745690000000e+00 |
5.415745760000000e+00 |
2.710000000000000e-07 |
-7.000000046275545e-08 |
PASS |
V Si1-Si2 |
2.101093000000000e+00 |
2.101093000000000e+00 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |