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 |
-8.285887065000000e+01 |
-8.285887065999999e+01 |
4.140000000000000e-08 |
9.999993721976352e-09 |
PASS |
| Ion-ion energy |
3.025000000000000e+01 |
3.025000000000000e+01 |
1.510000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.028887290000000e+00 |
-6.028887210000001e+00 |
3.010000000000000e-07 |
-7.999999951380232e-08 |
PASS |
| Hartree energy |
1.110700087500000e+02 |
1.110700000000000e+02 |
5.550000000000000e-02 |
8.749999992119228e-06 |
PASS |
| Int[n*v_xc] |
-1.678775957000000e+01 |
-1.678775956000000e+01 |
8.390000000000000e-08 |
-9.999997274690031e-09 |
PASS |
| Exchange energy |
-1.147675796000000e+01 |
-1.147675796000000e+01 |
5.740000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.320976220000000e+00 |
-1.320976220000000e+00 |
6.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.499183369000001e+01 |
9.499183353000001e+01 |
4.750000000000000e-07 |
1.599999990276046e-07 |
PASS |
| External energy |
-3.063729789100000e+02 |
-3.063729789400000e+02 |
1.530000000000000e-07 |
3.000002379849320e-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 |
4.002241060000000e-09 |
7.106282590000000e-09 |
4.310000000000000e-09 |
-3.104041530000000e-09 |
PASS |
| Force 1 y |
-8.336136539999999e-09 |
-1.382041600000000e-08 |
5.370000000000000e-08 |
5.484279460000000e-09 |
PASS |
| Force 1 z |
-2.641602060000000e-01 |
-2.641602720000000e-01 |
1.050000000000000e-07 |
6.599999996526051e-08 |
PASS |
| Force 2 x |
3.947886490000000e-09 |
6.056657920000001e-09 |
4.610000000000000e-09 |
-2.108771430000000e-09 |
PASS |
| Force 2 y |
-5.808485950000000e-09 |
-1.592245410000000e-08 |
5.130000000000000e-08 |
1.011396815000000e-08 |
PASS |
| Force 2 z |
2.641600820000000e-01 |
2.641600250000000e-01 |
9.180000000000000e-08 |
5.699999999775329e-08 |
PASS |