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 |
-8.285887047000000e+01 |
-8.285887050500000e+01 |
3.850000000000000e-08 |
3.499999934319931e-08 |
PASS |
| Ion-ion energy |
3.025000000000000e+01 |
3.025000000000000e+01 |
1.510000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.028887190000000e+00 |
-6.028887210000001e+00 |
3.010000000000000e-07 |
2.000000076662900e-08 |
PASS |
| Hartree energy |
1.110700086600000e+02 |
1.110700000000000e+02 |
5.550000000000000e-02 |
8.659999991778022e-06 |
PASS |
| Int[n*v_xc] |
-1.678775956000000e+01 |
-1.678775956000000e+01 |
8.390000000000000e-08 |
0.000000000000000e+00 |
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 |
9.499183355000000e+01 |
9.499183354000000e+01 |
4.750000000000000e-07 |
9.999993721976352e-09 |
PASS |
| External energy |
-3.063729786900000e+02 |
-3.063729787100000e+02 |
1.530000000000000e-07 |
2.000001586566214e-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 |
1.198434650000000e-09 |
3.535693700000000e-10 |
1.810000000000000e-09 |
8.448652800000000e-10 |
PASS |
| Force 1 y |
-3.599145480000000e-08 |
-1.382041600000000e-08 |
5.370000000000000e-08 |
-2.217103880000000e-08 |
PASS |
| Force 1 z |
-2.641601000000000e-01 |
-2.641601485000000e-01 |
9.730000000000000e-08 |
4.850000001610510e-08 |
PASS |
| Force 2 x |
1.264567330000000e-09 |
3.434319800000001e-10 |
1.920000000000000e-09 |
9.211353500000000e-10 |
PASS |
| Force 2 y |
-3.587001930000000e-08 |
-1.592245410000000e-08 |
5.130000000000000e-08 |
-1.994756520000000e-08 |
PASS |
| Force 2 z |
2.641600400000000e-01 |
2.641600800000000e-01 |
8.799999999999999e-08 |
-4.000000003445692e-08 |
PASS |