Input 15-bandstructure.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 |
6.400000000000000e+01 |
6.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
6.400000000000000e+01 |
6.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.928272600000000e+00 |
-7.928272600000001e+00 |
3.960000000000000e-06 |
8.881784197001252e-16 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-2.534915700000000e-01 |
-2.534915700000000e-01 |
1.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.493928100000000e-01 |
5.493928100000000e-01 |
2.750000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.034441550000000e+00 |
-2.034441550000000e+00 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.750282700000000e-01 |
-3.750282700000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.079961030000000e+00 |
3.079961030000000e+00 |
1.540000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.290355910000000e+00 |
-1.290355910000000e+00 |
6.450000000000000e-08 |
2.220446049250313e-16 |
PASS |
| DOS E Fermi |
1.546220000000000e-01 |
1.546220000000000e-01 |
7.730000000000001e-06 |
0.000000000000000e+00 |
PASS |
| DOS energy 2 |
-3.978040000000000e-01 |
-3.978090000000000e-01 |
1.990000000000000e-05 |
5.000000000032756e-06 |
PASS |
| DOS value 2 |
1.214320000000000e-01 |
1.214310000000000e-01 |
6.070000000000000e-06 |
1.000000000001000e-06 |
PASS |
| DOS energy 442 |
1.867270000000000e-01 |
1.867270000000000e-01 |
9.340000000000000e-06 |
0.000000000000000e+00 |
PASS |
| DOS value 442 |
6.672450000000000e-01 |
6.672360000000001e-01 |
3.340000000000000e-05 |
8.999999999925734e-06 |
PASS |
| Angle alpha |
6.000000000000000e+01 |
6.000000000000000e+01 |
6.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Angle beta |
6.000000000000000e+01 |
6.000000000000000e+01 |
6.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Angle gamma |
6.000000000000000e+01 |
6.000000000000000e+01 |
6.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| PDOS energy 1 tot |
7.511700000000000e-02 |
7.511600000000000e-02 |
3.760000000000000e-05 |
1.000000000001000e-06 |
PASS |
| PDOS energy 1 py |
2.503900000000000e-02 |
2.503900000000000e-02 |
1.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| PDOS energy 1 pz |
2.503900000000000e-02 |
2.503900000000000e-02 |
1.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| PDOS energy 1 px |
2.503900000000000e-02 |
2.503900000000000e-02 |
1.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.873190000000000e-01 |
-2.873230000000000e-01 |
1.440000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue 4 |
1.546220000000000e-01 |
1.546220000000000e-01 |
7.730000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.574420000000000e-01 |
-2.574460000000000e-01 |
1.290000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue 4 |
1.264270000000000e-01 |
1.264270000000000e-01 |
6.320000000000000e-06 |
0.000000000000000e+00 |
PASS |