Input 14-silicon_shifts.01-gs.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_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 | -7.937909220000000e+00 | -7.937909370000000e+00 | 3.970000000000000e-07 | 1.499999999765578e-07 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
| Eigenvalues sum | -2.611669700000000e-01 | -2.611670200000000e-01 | 1.310000000000000e-07 | 5.000000002919336e-08 | PASS |
| Hartree energy | 5.515966900000000e-01 | 5.515967250000000e-01 | 1.000000000000000e-07 | -3.500000000933312e-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 | 3.091241870000000e+00 | 3.091241890000000e+00 | 1.550000000000000e-07 | -1.999999987845058e-08 | PASS |
| External energy | -1.312706890000000e+00 | -1.312706960000000e+00 | 3.000000000000000e-07 | 7.000000001866624e-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 | -4.540430000000000e-01 | -4.540590000000000e-01 | 2.270000000000000e-05 | 1.600000000001600e-05 | PASS |
| DOS value 2 | 9.980300000000000e-02 | 9.979399999999999e-02 | 4.990000000000000e-05 | 9.000000000009001e-06 | PASS |
| DOS energy 442 | 5.816710000000000e-01 | 5.817400000000000e-01 | 7.590000000000000e-05 | -6.899999999998574e-05 | PASS |
| DOS value 442 | 7.946740000000000e-01 | 7.938900000000000e-01 | 8.460000000000000e-04 | 7.840000000000069e-04 | PASS |