Input 27-Ar.01-gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.210000000000000e+02 | 2.210000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.800000000000000e+01 | 4.800000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.296598498000000e+01 | -2.296598498000000e+01 | 1.150000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -8.465626719999999e+00 | -8.465626719999999e+00 | 4.230000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.962864510000000e+00 | -3.962864510000000e+00 | 3.960000000000000e-14 | -4.440892098500626e-16 | PASS |
| Hartree energy | 1.174760273000000e+01 | 1.174760273000000e+01 | 5.870000000000000e-08 | 1.776356839400250e-15 | PASS |
| Exchange energy | -3.457223420000000e+00 | -3.457223420000000e+00 | 1.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.527498200000000e-01 | -4.527498200000000e-01 | 2.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.708660560000000e+00 | 9.708660560000000e+00 | 9.710000000000000e-14 | 0.000000000000000e+00 | PASS |
| External energy | -3.204664832000000e+01 | -3.204664832000000e+01 | 3.200000000000000e-13 | -7.105427357601002e-15 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.270160000000000e-01 | -9.270160000000000e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.270080000000001e-01 | -9.270080000000001e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 3 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.270080000000001e-01 | -9.270080000000001e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |