Input 08-benzene_supercell.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
4.700000000000000e+01 |
4.700000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Dipole x |
-4.353800000000000e-12 |
6.727400000000000e-13 |
6.610000000000000e-12 |
-5.026540000000001e-12 |
PASS |
| Dipole y |
-1.490420000000000e-12 |
6.211499999999999e-13 |
5.850000000000000e-12 |
-2.111570000000000e-12 |
PASS |
| Dipole z |
1.447470000000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.447470000000000e-13 |
PASS |
| Total energy |
-3.707744601000000e+01 |
-3.707744601000000e+01 |
1.850000000000000e-07 |
-7.105427357601002e-15 |
PASS |
| Eigenvalues sum |
-1.091253425000000e+01 |
-1.091253425000000e+01 |
5.460000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.146027821000000e+01 |
3.146027821000000e+01 |
1.570000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.117457257000000e+01 |
-1.117457257000000e+01 |
5.590000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.626428490000000e+00 |
-1.626428490000000e+00 |
8.129999999999999e-08 |
2.220446049250313e-16 |
PASS |
| Kinetic energy |
3.012925840000000e+01 |
3.012925840000000e+01 |
1.510000000000000e-06 |
3.552713678800501e-15 |
PASS |
| External energy |
-8.722567671000000e+01 |
-8.722567671000000e+01 |
4.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-7.515130000000000e-01 |
-7.515360000000000e-01 |
3.760000000000000e-05 |
2.299999999999525e-05 |
PASS |
| Eigenvalue 2 |
-6.430770000000000e-01 |
-6.430790000000000e-01 |
3.220000000000000e-05 |
1.999999999946489e-06 |
PASS |
| Eigenvalue 3 |
-5.641210000000000e-01 |
-5.641240000000000e-01 |
2.820000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Eigenvalue 4 |
-5.571340000000000e-01 |
-5.572600000000000e-01 |
2.790000000000000e-04 |
1.259999999999595e-04 |
PASS |
| Eigenvalue 5 |
-4.874500000000000e-01 |
-4.874270000000000e-01 |
2.440000000000000e-05 |
-2.299999999999525e-05 |
PASS |
| Eigenvalue 6 |
-4.233330000000000e-01 |
-4.233340000000000e-01 |
2.120000000000000e-05 |
9.999999999732445e-07 |
PASS |
| Eigenvalue 7 |
-4.037220000000000e-01 |
-4.037140000000000e-01 |
2.020000000000000e-05 |
-8.000000000008001e-06 |
PASS |
| Eigenvalue 8 |
-3.167310000000000e-01 |
-3.167290000000000e-01 |
1.580000000000000e-05 |
-2.000000000002000e-06 |
PASS |
| Eigenvalue 9 |
-3.140720000000000e-01 |
-3.140710000000000e-01 |
1.570000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 10 |
-2.550730000000000e-01 |
-2.550720000000000e-01 |
1.280000000000000e-05 |
-9.999999999732445e-07 |
PASS |
| Eigenvalue 11 |
-2.153840000000000e-01 |
-2.153820000000000e-01 |
1.080000000000000e-05 |
-2.000000000002000e-06 |
PASS |
| Eigenvalue 12 |
-1.359660000000000e-01 |
-1.359630000000000e-01 |
6.800000000000000e-06 |
-3.000000000003000e-06 |
PASS |
| Eigenvalue 13 |
-1.346410000000000e-01 |
-1.346390000000000e-01 |
6.730000000000000e-06 |
-2.000000000002000e-06 |
PASS |
| Eigenvalue 14 |
-1.340700000000000e-01 |
-1.340680000000000e-01 |
6.700000000000000e-06 |
-2.000000000002000e-06 |
PASS |
| Eigenvalue 15 |
-1.199780000000000e-01 |
-1.199770000000000e-01 |
6.000000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue 16 |
3.892000000000000e-03 |
3.892000000000000e-03 |
1.950000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
5.302300000000000e-02 |
5.301800000000000e-02 |
2.650000000000000e-05 |
4.999999999998062e-06 |
PASS |
| Eigenvalue 18 |
5.915800000000000e-02 |
5.916100000000000e-02 |
2.960000000000000e-05 |
-2.999999999996061e-06 |
PASS |