Input 02-cu2_hgh.02_gs_current.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-1.047760015900000e+02 |
-1.047760015800000e+02 |
5.240000000000000e-08 |
-1.000000793283107e-08 |
PASS |
| Ion-ion energy |
3.025000000000000e+01 |
3.025000000000000e+01 |
1.510000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.438210385000000e+01 |
-1.438210383000000e+01 |
7.190000000000000e-08 |
-1.999999987845058e-08 |
PASS |
| Hartree energy |
1.253938398000000e+02 |
1.253938398100000e+02 |
1.100000000000000e-08 |
-9.999993721976352e-09 |
PASS |
| Int[n*v_xc] |
-1.988151187000000e+01 |
-1.988151187500000e+01 |
5.500000000000000e-09 |
4.999996860988176e-09 |
PASS |
| Exchange energy |
-1.374297524000000e+01 |
-1.374297524000000e+01 |
6.870000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.388594580000000e+00 |
-1.388594580000000e+00 |
6.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.493881394800000e+02 |
1.493881394900000e+02 |
1.100000000000000e-08 |
-9.999979511121637e-09 |
PASS |
| External energy |
-3.946764110500000e+02 |
-3.946764110650000e+02 |
1.650000000000000e-08 |
1.500001189924660e-08 |
PASS |
| Current 1 pos |
-4.200000000000000e+00 |
-4.200000000000000e+00 |
2.100000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Current 1 val |
-4.788159343865520e-03 |
-4.788159322810490e-03 |
6.340000000000000e-11 |
-2.105503011523568e-11 |
PASS |
| Current 2 pos |
-2.450000000000000e+00 |
-2.450000000000000e+00 |
2.450000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Current 2 val |
-3.563583922822780e-01 |
-3.563583927547500e-01 |
5.200000000000000e-10 |
4.724720059634535e-10 |
PASS |
| Current 3 pos |
-7.000000000000000e-01 |
-7.000000000000000e-01 |
3.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Current 3 val |
-1.838112698312630e-02 |
-1.838112703432700e-02 |
8.700000000000000e-11 |
5.120069992980980e-11 |
PASS |
| Current 4 pos |
0.000000000000000e+00 |
8.000000000000000e-01 |
4.000000000000000e+00 |
-8.000000000000000e-01 |
PASS |
| Current 4 val |
2.113442312968990e-11 |
1.138857765217720e-11 |
1.070000000000000e-11 |
9.745845477512700e-12 |
PASS |
| Current 5 pos |
2.100000000000000e+00 |
3.200000000000000e+00 |
1.600000000000000e+00 |
-1.100000000000000e+00 |
PASS |
| Current 5 val |
5.296285143841960e-02 |
5.296285146791844e-02 |
3.640000000000000e-11 |
-2.949884087000143e-11 |
PASS |
| Current 6 pos |
2.450000000000000e+00 |
3.600000000000000e+00 |
1.800000000000000e+00 |
-1.149999999999999e+00 |
PASS |
| Current 6 val |
3.563583926463730e-01 |
3.563583929557770e-01 |
3.400000000000000e-10 |
-3.094040024187450e-10 |
PASS |
| Current 7 pos |
2.800000000000000e+00 |
2.800000000000000e+00 |
2.800000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Current 7 val |
1.450642837889750e-01 |
1.450642839498620e-01 |
1.840000000000000e-10 |
-1.608869981684080e-10 |
PASS |
| Eigenvalue 1 |
-2.051997000000000e+00 |
-2.051997000000000e+00 |
1.030000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.051782000000000e+00 |
-2.051782000000000e+00 |
2.050000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-7.873440000000000e-01 |
-7.873440000000000e-01 |
3.940000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-7.584330000000000e-01 |
-7.584330000000000e-01 |
3.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-2.953840000000000e-01 |
-2.953840000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
-2.773900000000000e-01 |
-2.773900000000000e-01 |
2.770000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-2.672620000000000e-01 |
-2.672620000000000e-01 |
1.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.281280000000000e-01 |
-2.281280000000000e-01 |
1.140000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-2.155720000000000e-01 |
-2.155720000000000e-01 |
1.080000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-1.610570000000000e-01 |
-1.610570000000000e-01 |
8.049999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 11 |
-9.859200000000000e-02 |
-9.859200000000001e-02 |
4.930000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue 12 |
-8.548900000000000e-02 |
-8.548900000000001e-02 |
4.270000000000000e-07 |
1.387778780781446e-17 |
PASS |
| Eigenvalue 13 |
-5.360500000000000e-02 |
-5.360500000000001e-02 |
2.680000000000000e-05 |
6.938893903907228e-18 |
PASS |