Input 11-silicon_force.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total k-points | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Space group | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -3.141015534000000e+01 | -3.141015530000000e+01 | 1.570000000000000e-06 | -3.999999975690116e-08 | PASS |
| Ion-ion energy | -3.395408826000000e+01 | -3.395408826000000e+01 | 1.700000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 1.277360980000000e+00 | 1.277361040000000e+00 | 6.390000000000000e-08 | -5.999999985739635e-08 | PASS |
| Hartree energy | 1.892364190000000e+00 | 1.892364220000000e+00 | 9.460000000000000e-08 | -3.000000003972048e-08 | PASS |
| Exchange energy | -8.817965149999999e+00 | -8.817965120000000e+00 | 4.410000000000000e-07 | -2.999999892949745e-08 | PASS |
| Correlation energy | -1.554342270000000e+00 | -1.554342270000000e+00 | 7.770000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.447675345000000e+01 | 1.447675342000000e+01 | 1.540000000000000e-07 | 3.000000070585429e-08 | PASS |
| External energy | -3.452877240000000e+00 | -3.452877160000000e+00 | 2.200000000000000e-07 | -7.999999951380232e-08 | PASS |
| Force 1 (x) | -7.660094700000000e-02 | -7.660093500000001e-02 | 3.830000000000000e-08 | -1.199999999368373e-08 | PASS |
| Force 1 (y) | -9.693349350000000e-02 | -9.693349530000001e-02 | 4.850000000000000e-09 | 1.800000010154790e-09 | PASS |
| Force 1 (z) | -5.279708900000000e-02 | -5.279708000000000e-02 | 2.640000000000000e-08 | -9.000000002201691e-09 | PASS |
| Force 2 (x) | 7.220567100000000e-03 | 7.220563100000001e-03 | 4.450000000000000e-09 | 3.999999999629300e-09 | PASS |
| Force 2 (y) | -7.265425390000000e-04 | -7.265252080000000e-04 | 1.910000000000000e-08 | -1.733099999992084e-08 | PASS |
| Force 2 (z) | -9.373137690000000e-03 | -9.373126950000001e-03 | 1.180000000000000e-08 | -1.073999999871844e-08 | PASS |
| Force 3 (x) | 6.126092300000000e-03 | 6.126096599999999e-03 | 4.700000000000000e-09 | -4.299999999297921e-09 | PASS |
| Force 3 (y) | 3.925391680000000e-03 | 3.925376120000000e-03 | 1.710000000000000e-08 | 1.556000000027535e-08 | PASS |
| Force 3 (z) | 5.727621990000000e-03 | 5.727592490000000e-03 | 3.240000000000000e-08 | 2.950000000008501e-08 | PASS |
| Force 4 (x) | -1.284758870000000e-02 | -1.284758700000000e-02 | 1.820000000000000e-09 | -1.700000000146029e-09 | PASS |
| Force 4 (y) | 8.422592970000000e-04 | 8.422663960000000e-04 | 7.810000000000000e-09 | -7.098999999931473e-09 | PASS |
| Force 4 (z) | 2.221551130000000e-03 | 2.221557390000000e-03 | 6.890000000000000e-09 | -6.260000000139765e-09 | PASS |
| Force 5 (x) | 5.410186410000000e-02 | 5.410186540000000e-02 | 2.710000000000000e-09 | -1.300000003479074e-09 | PASS |
| Force 5 (y) | 1.387741870000000e-01 | 1.387741860000000e-01 | 1.320000000000000e-08 | 9.999999994736442e-10 | PASS |
| Force 5 (z) | 7.430923320000000e-02 | 7.430923670000000e-02 | 3.850000000000000e-09 | -3.499999998157755e-09 | PASS |
| Force 6 (x) | -9.435861250000000e-03 | -9.435872150000000e-03 | 1.200000000000000e-08 | 1.089999999981384e-08 | PASS |
| Force 6 (y) | 3.005048180000000e-03 | 3.005051520000000e-03 | 3.670000000000000e-09 | -3.340000000098126e-09 | PASS |
| Force 6 (z) | -5.129597590000000e-03 | -5.129594450000000e-03 | 3.450000000000000e-09 | -3.139999999596244e-09 | PASS |
| Force 7 (x) | 2.269469380000000e-02 | 2.269470080000000e-02 | 7.699999999999999e-09 | -7.000000003254403e-09 | PASS |
| Force 7 (y) | -3.127155520000000e-02 | -3.127154740000000e-02 | 8.580000000000000e-09 | -7.800000000057761e-09 | PASS |
| Force 7 (z) | 2.675945610000000e-02 | 2.675945590000000e-02 | 1.340000000000000e-09 | 1.999999957313925e-10 | PASS |
| Force 8 (x) | 8.741179619999999e-03 | 8.741168135000000e-03 | 1.260000000000000e-08 | 1.148499999964470e-08 | PASS |
| Force 8 (y) | -1.761529480000000e-02 | -1.761531480000000e-02 | 2.200000000000000e-08 | 1.999999999988122e-08 | PASS |
| Force 8 (z) | -4.171803820000000e-02 | -4.171804285000000e-02 | 7.760000000000000e-09 | 4.649999996164667e-09 | PASS |
| k-point 1 (x) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.617790000000000e-01 | -2.617790000000000e-01 | 1.310000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | 7.436600000000000e-02 | 7.436600000000000e-02 | 3.720000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 2.407800000000000e-01 | 2.407800000000000e-01 | 1.200000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 2.533710000000000e-01 | 2.533710000000000e-01 | 1.270000000000000e-05 | 0.000000000000000e+00 | PASS |