Input 14-silicon_shifts.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run intel_mpi_autotools: [intel2023a-mpi]
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 | -2.611669800000000e-01 | -2.611670200000000e-01 | 1.310000000000000e-07 | 4.000000003445692e-08 | PASS |
| Hartree energy | 5.515967000000001e-01 | 5.515967250000000e-01 | 1.000000000000000e-07 | -2.499999995908553e-08 | PASS |
| Exchange energy | -2.035165960000000e+00 | -2.035165950000000e+00 | 1.020000000000000e-07 | -9.999999939225290e-09 | PASS |
| Correlation energy | -3.750742300000000e-01 | -3.750742300000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.091241900000000e+00 | 3.091241890000000e+00 | 1.550000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -1.312706940000000e+00 | -1.312706960000000e+00 | 3.000000000000000e-07 | 2.000000010049519e-08 | 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 | -4.540380000000000e-01 | -4.540750000000000e-01 | 4.070000000000000e-05 | 3.700000000000925e-05 | PASS |
| DOS value 2 | 9.980600000000001e-02 | 9.979399999999999e-02 | 4.990000000000000e-05 | 1.200000000001200e-05 | PASS |
| DOS energy 442 | 5.816480000000001e-01 | 5.818080000000000e-01 | 1.750000000000000e-04 | -1.599999999999380e-04 | PASS |
| DOS value 442 | 7.947340000000001e-01 | 7.926140000000000e-01 | 2.330000000000000e-03 | 2.120000000000011e-03 | PASS |