Input 14-silicon_shifts.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 |
3.500000000000000e+01 |
3.500000000000000e+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 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.937909230000000e+00 |
-7.937909370000000e+00 |
3.970000000000000e-07 |
1.400000000373325e-07 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-2.611670100000000e-01 |
-2.611670200000000e-01 |
1.310000000000000e-07 |
1.000000005024759e-08 |
PASS |
| Hartree energy |
5.515966600000000e-01 |
5.515967250000000e-01 |
1.000000000000000e-07 |
-6.500000004905360e-08 |
PASS |
| Exchange energy |
-2.035165950000000e+00 |
-2.035165950000000e+00 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.750742300000000e-01 |
-3.750742300000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.091241820000000e+00 |
3.091241890000000e+00 |
1.550000000000000e-07 |
-7.000000001866624e-08 |
PASS |
| External energy |
-1.312706830000000e+00 |
-1.312706960000000e+00 |
3.000000000000000e-07 |
1.300000000981072e-07 |
PASS |
| k-point 1 (x) |
2.500000000000000e-01 |
2.500000000000000e-01 |
2.500000000000000e-03 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.500000000000000e-03 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.500000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.582770000000000e-01 |
-2.582770000000000e-01 |
2.580000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
8.546000000000000e-03 |
8.546000000000000e-03 |
4.270000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
1.253250000000000e-01 |
1.253250000000000e-01 |
6.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.272720000000000e-01 |
2.272720000000000e-01 |
1.140000000000000e-05 |
0.000000000000000e+00 |
PASS |
| DOS E Fermi |
1.253250000000000e-01 |
1.253250000000000e-01 |
6.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| DOS energy 2 |
-4.540510000000000e-01 |
-4.540590000000000e-01 |
2.270000000000000e-05 |
8.000000000008001e-06 |
PASS |
| DOS value 2 |
9.979800000000000e-02 |
9.979399999999999e-02 |
4.990000000000000e-05 |
4.000000000004000e-06 |
PASS |
| DOS energy 442 |
5.817070000000000e-01 |
5.817400000000000e-01 |
7.590000000000000e-05 |
-3.300000000006076e-05 |
PASS |
| DOS value 442 |
7.946170000000000e-01 |
7.938900000000000e-01 |
8.460000000000000e-04 |
7.270000000000332e-04 |
PASS |