Input 11-silicon_force.01-gs.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -3.141015528000000e+01 | -3.141015530000000e+01 | 1.570000000000000e-06 | 1.999999810209374e-08 | PASS |
| Ion-ion energy | -3.395408826000000e+01 | -3.395408826000000e+01 | 1.700000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 1.277361060000000e+00 | 1.277361105000000e+00 | 4.950000000000000e-08 | -4.499999994855841e-08 | PASS |
| Hartree energy | 1.892364230000000e+00 | 1.892364175000000e+00 | 6.050000000000001e-08 | 5.500000010982831e-08 | PASS |
| Exchange energy | -8.817965170000001e+00 | -8.817965120000000e+00 | 4.410000000000000e-07 | -5.000000058430487e-08 | PASS |
| Correlation energy | -1.554342270000000e+00 | -1.554342270000000e+00 | 7.770000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.447675355000000e+01 | 1.447675342000000e+01 | 1.540000000000000e-07 | 1.300000000981072e-07 | PASS |
| External energy | -3.452877350000000e+00 | -3.452877160000000e+00 | 2.200000000000000e-07 | -1.899999997334589e-07 | PASS |
| Force 1 (x) | -7.660093070000000e-02 | -7.660093500000001e-02 | 3.830000000000000e-08 | 4.300000008838900e-09 | PASS |
| Force 1 (y) | -9.693349630000000e-02 | -9.693349530000001e-02 | 4.850000000000000e-09 | -9.999999994736442e-10 | PASS |
| Force 1 (z) | -5.279707530000000e-02 | -5.279708000000000e-02 | 2.640000000000000e-08 | 4.699999993362791e-09 | PASS |
| Force 2 (x) | 7.220572990000000e-03 | 7.220569030000000e-03 | 4.360000000000000e-09 | 3.959999999789132e-09 | PASS |
| Force 2 (y) | -7.265212380000000e-04 | -7.265252080000000e-04 | 1.910000000000000e-08 | 3.970000000074435e-09 | PASS |
| Force 2 (z) | -9.373120739999999e-03 | -9.373126950000001e-03 | 1.180000000000000e-08 | 6.210000002074278e-09 | PASS |
| Force 3 (x) | 6.126120480000000e-03 | 6.126104960000000e-03 | 1.710000000000000e-08 | 1.552000000043519e-08 | PASS |
| Force 3 (y) | 3.925373170000000e-03 | 3.925376120000000e-03 | 1.710000000000000e-08 | -2.949999999488084e-09 | PASS |
| Force 3 (z) | 5.727579270000000e-03 | 5.727592490000000e-03 | 3.240000000000000e-08 | -1.322000000008455e-08 | PASS |
| Force 4 (x) | -1.284759150000000e-02 | -1.284759420000000e-02 | 2.970000000000000e-09 | 2.700000001354397e-09 | PASS |
| Force 4 (y) | 8.422636730000000e-04 | 8.422579650000001e-04 | 6.280000000000000e-09 | 5.707999999960203e-09 | PASS |
| Force 4 (z) | 2.221571230000000e-03 | 2.221566670000000e-03 | 5.020000000000000e-09 | 4.559999999560055e-09 | PASS |
| Force 5 (x) | 5.410188770000000e-02 | 5.410188380000000e-02 | 4.290000000000000e-09 | 3.899999996559433e-09 | PASS |
| Force 5 (y) | 1.387742140000000e-01 | 1.387741980000000e-01 | 1.820000000000000e-08 | 1.600000001933388e-08 | PASS |
| Force 5 (z) | 7.430924320000000e-02 | 7.430923539999999e-02 | 8.580000000000000e-09 | 7.800000006996655e-09 | PASS |
| Force 6 (x) | -9.435915190000000e-03 | -9.435892010000000e-03 | 2.550000000000000e-08 | -2.317999999931764e-08 | PASS |
| Force 6 (y) | 3.005056960000000e-03 | 3.005059450000000e-03 | 2.740000000000000e-09 | -2.490000000025111e-09 | PASS |
| Force 6 (z) | -5.129592920000000e-03 | -5.129605900000000e-03 | 1.430000000000000e-08 | 1.298000000017618e-08 | PASS |
| Force 7 (x) | 2.269468410000000e-02 | 2.269469340000000e-02 | 1.030000000000000e-08 | -9.299999999268227e-09 | PASS |
| Force 7 (y) | -3.127155730000000e-02 | -3.127155900000000e-02 | 1.810000000000000e-09 | 1.699999994941859e-09 | PASS |
| Force 7 (z) | 2.675945890000000e-02 | 2.675946245000000e-02 | 3.900000000000000e-09 | -3.549999998825326e-09 | PASS |
| Force 8 (x) | 8.741172110000001e-03 | 8.741179625000000e-03 | 8.270000000000001e-09 | -7.514999999028160e-09 | PASS |
| Force 8 (y) | -1.761533330000000e-02 | -1.761531480000000e-02 | 2.200000000000000e-08 | -1.850000000067076e-08 | PASS |
| Force 8 (z) | -4.171806350000000e-02 | -4.171804630000001e-02 | 1.890000000000000e-08 | -1.719999999372224e-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 |