Input 11-silicon_force.01-gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
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 | -3.141015510000000e+01 | -3.141015530000000e+01 | 1.570000000000000e-06 | 1.999999987845058e-07 | PASS |
| Ion-ion energy | -3.395408826000000e+01 | -3.395408826000000e+01 | 1.700000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 1.277361150000000e+00 | 1.277361105000000e+00 | 4.950000000000000e-08 | 4.499999994855841e-08 | PASS |
| Hartree energy | 1.892364120000000e+00 | 1.892364175000000e+00 | 6.050000000000001e-08 | -5.499999988778370e-08 | PASS |
| Exchange energy | -8.817965129999999e+00 | -8.817965120000000e+00 | 4.410000000000000e-07 | -9.999999051046871e-09 | PASS |
| Correlation energy | -1.554342270000000e+00 | -1.554342270000000e+00 | 7.770000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.447675339000000e+01 | 1.447675342000000e+01 | 1.540000000000000e-07 | -2.999999892949745e-08 | PASS |
| External energy | -3.452877130000000e+00 | -3.452877160000000e+00 | 2.200000000000000e-07 | 3.000000026176508e-08 | PASS |
| Force 1 (x) | -7.660095870000000e-02 | -7.660093500000001e-02 | 3.830000000000000e-08 | -2.369999999030092e-08 | PASS |
| Force 1 (y) | -9.693349830000000e-02 | -9.693349530000001e-02 | 4.850000000000000e-09 | -2.999999998420932e-09 | PASS |
| Force 1 (z) | -5.279708530000000e-02 | -5.279708000000000e-02 | 2.640000000000000e-08 | -5.300000001373650e-09 | PASS |
| Force 2 (x) | 7.220565070000000e-03 | 7.220569030000000e-03 | 4.360000000000000e-09 | -3.960000000656494e-09 | PASS |
| Force 2 (y) | -7.265271630000000e-04 | -7.265252080000000e-04 | 1.910000000000000e-08 | -1.954999999994461e-09 | PASS |
| Force 2 (z) | -9.373130069999999e-03 | -9.373126950000001e-03 | 1.180000000000000e-08 | -3.119999997941436e-09 | PASS |
| Force 3 (x) | 6.126089430000000e-03 | 6.126104960000000e-03 | 1.710000000000000e-08 | -1.552999999952787e-08 | PASS |
| Force 3 (y) | 3.925391470000000e-03 | 3.925376120000000e-03 | 1.710000000000000e-08 | 1.535000000024711e-08 | PASS |
| Force 3 (z) | 5.727607690000000e-03 | 5.727592490000000e-03 | 3.240000000000000e-08 | 1.519999999997912e-08 | PASS |
| Force 4 (x) | -1.284759690000000e-02 | -1.284759420000000e-02 | 2.970000000000000e-09 | -2.699999997884950e-09 | PASS |
| Force 4 (y) | 8.422522570000000e-04 | 8.422579650000001e-04 | 6.280000000000000e-09 | -5.708000000068623e-09 | PASS |
| Force 4 (z) | 2.221562110000000e-03 | 2.221566670000000e-03 | 5.020000000000000e-09 | -4.560000000427417e-09 | PASS |
| Force 5 (x) | 5.410187990000000e-02 | 5.410188380000000e-02 | 4.290000000000000e-09 | -3.900000003498327e-09 | PASS |
| Force 5 (y) | 1.387741810000000e-01 | 1.387741980000000e-01 | 1.820000000000000e-08 | -1.699999999105195e-08 | PASS |
| Force 5 (z) | 7.430922760000000e-02 | 7.430923539999999e-02 | 8.580000000000000e-09 | -7.799999993118867e-09 | PASS |
| Force 6 (x) | -9.435868840000000e-03 | -9.435892010000000e-03 | 2.550000000000000e-08 | 2.317000000022496e-08 | PASS |
| Force 6 (y) | 3.005061940000000e-03 | 3.005059450000000e-03 | 2.740000000000000e-09 | 2.490000000025111e-09 | PASS |
| Force 6 (z) | -5.129618880000000e-03 | -5.129605900000000e-03 | 1.430000000000000e-08 | -1.297999999930882e-08 | PASS |
| Force 7 (x) | 2.269470280000000e-02 | 2.269469340000000e-02 | 1.030000000000000e-08 | 9.400000000603370e-09 | PASS |
| Force 7 (y) | -3.127156060000000e-02 | -3.127155900000000e-02 | 1.810000000000000e-09 | -1.600000000545609e-09 | PASS |
| Force 7 (z) | 2.675946600000000e-02 | 2.675946245000000e-02 | 3.900000000000000e-09 | 3.549999998825326e-09 | PASS |
| Force 8 (x) | 8.741187140000000e-03 | 8.741179625000000e-03 | 8.270000000000001e-09 | 7.515000000762884e-09 | PASS |
| Force 8 (y) | -1.761530070000000e-02 | -1.761531480000000e-02 | 2.200000000000000e-08 | 1.410000000090506e-08 | PASS |
| Force 8 (z) | -4.171802910000000e-02 | -4.171804630000001e-02 | 1.890000000000000e-08 | 1.720000000760002e-08 | 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 |