Input 02-cu2_hgh.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 |
-8.285887047999999e+01 |
-8.285887049000000e+01 |
3.300000000000000e-08 |
1.000000793283107e-08 |
PASS |
| Ion-ion energy |
3.025000000000000e+01 |
3.025000000000000e+01 |
1.510000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.028887220000000e+00 |
-6.028887210000001e+00 |
3.010000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Hartree energy |
1.110700086500000e+02 |
1.110700000000000e+02 |
5.550000000000000e-02 |
8.649999998056046e-06 |
PASS |
| Int[n*v_xc] |
-1.678775955000000e+01 |
-1.678775956000000e+01 |
8.390000000000000e-08 |
1.000000082740371e-08 |
PASS |
| Exchange energy |
-1.147675795000000e+01 |
-1.147675796000000e+01 |
5.740000000000000e-08 |
1.000000082740371e-08 |
PASS |
| Correlation energy |
-1.320976220000000e+00 |
-1.320976220000000e+00 |
6.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.499183352000000e+01 |
9.499183353000001e+01 |
4.750000000000000e-07 |
-1.000000793283107e-08 |
PASS |
| External energy |
-3.063729786500000e+02 |
-3.063729787100000e+02 |
1.530000000000000e-07 |
6.000004759698641e-08 |
PASS |
| Eigenvalue 1 |
-4.167720000000000e-01 |
-4.167720000000000e-01 |
2.080000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-3.169260000000000e-01 |
-3.169260000000000e-01 |
1.580000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-3.107340000000000e-01 |
-3.107340000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.981390000000000e-01 |
-2.981390000000000e-01 |
1.490000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-2.963170000000000e-01 |
-2.963170000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
-2.678760000000000e-01 |
-2.678760000000000e-01 |
1.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-2.678760000000000e-01 |
-2.678760000000000e-01 |
1.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.225380000000000e-01 |
-2.225380000000000e-01 |
1.110000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-2.156480000000000e-01 |
-2.156480000000000e-01 |
1.080000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-2.049840000000000e-01 |
-2.049840000000000e-01 |
1.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 11 |
-1.974760000000000e-01 |
-1.974760000000000e-01 |
9.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 12 |
-1.974760000000000e-01 |
-1.974760000000000e-01 |
9.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 13 |
-8.095900000000000e-02 |
-8.095900000000000e-02 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 x |
6.383854900000000e-10 |
3.535693700000000e-10 |
1.810000000000000e-09 |
2.848161199999999e-10 |
PASS |
| Force 1 y |
-1.515641070000000e-08 |
-1.382041600000000e-08 |
5.370000000000000e-08 |
-1.335994700000001e-09 |
PASS |
| Force 1 z |
-2.641601480000000e-01 |
-2.641601485000000e-01 |
9.730000000000000e-08 |
5.000000413701855e-10 |
PASS |
| Force 2 x |
6.017382650000000e-10 |
3.434319800000001e-10 |
1.920000000000000e-09 |
2.583062849999999e-10 |
PASS |
| Force 2 y |
-2.014900150000000e-08 |
-1.592245410000000e-08 |
5.130000000000000e-08 |
-4.226547400000000e-09 |
PASS |
| Force 2 z |
2.641600720000000e-01 |
2.641600800000000e-01 |
8.799999999999999e-08 |
-7.999999995789153e-09 |
PASS |