Input 09-etsf_io.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 k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.142693261000000e+01 |
-3.142693262000000e+01 |
1.570000000000000e-07 |
9.999997274690031e-09 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.768102100000000e-01 |
-4.768102800000000e-01 |
2.380000000000000e-07 |
6.999999996315509e-08 |
PASS |
| Hartree energy |
2.484390790000000e+00 |
2.484390760000000e+00 |
1.240000000000000e-07 |
2.999999981767587e-08 |
PASS |
| Exchange energy |
-8.244417650000001e+00 |
-8.244417640000000e+00 |
1.100000000000000e-08 |
-1.000000082740371e-08 |
PASS |
| Correlation energy |
-1.507700080000000e+00 |
-1.507700000000000e+00 |
7.540000000000000e-04 |
-8.000000017993614e-08 |
PASS |
| Kinetic energy |
1.322897842000000e+01 |
1.322897847000000e+01 |
6.610000000000000e-08 |
-4.999999880794803e-08 |
PASS |
| External energy |
-5.956981230000000e+00 |
-5.956981300000001e+00 |
2.980000000000000e-06 |
7.000000046275545e-08 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.803890000000000e-01 |
-2.803890000000000e-01 |
1.400000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
5.291300000000000e-02 |
5.291200000000001e-02 |
2.650000000000000e-05 |
9.999999999940612e-07 |
PASS |
| Eigenvalue 16 |
1.606410000000000e-01 |
1.606600000000000e-01 |
8.030000000000000e-05 |
-1.899999999999125e-05 |
PASS |
| Eigenvalue 18 |
1.652670000000000e-01 |
1.652690000000000e-01 |
8.260000000000001e-06 |
-2.000000000002000e-06 |
PASS |
| k-point 2 (x) |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.918740000000000e-01 |
-1.918740000000000e-01 |
9.590000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-9.887600000000001e-02 |
-9.890300000000000e-02 |
4.950000000000000e-05 |
2.699999999999925e-05 |
PASS |
| Eigenvalue 16 |
1.151810000000000e-01 |
1.151810000000000e-01 |
5.760000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 18 |
2.172500000000000e-01 |
2.172500000000000e-01 |
1.090000000000000e-04 |
0.000000000000000e+00 |
PASS |