Input 11-silicon_force.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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 | 1.277361090000000e+00 | 1.277361040000000e+00 | 6.390000000000000e-08 | 5.000000014021566e-08 | PASS |
| Hartree energy | 1.892364250000000e+00 | 1.892364220000000e+00 | 9.460000000000000e-08 | 3.000000003972048e-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 | -3.452877380000000e+00 | -3.452877160000000e+00 | 2.200000000000000e-07 | -2.199999995511348e-07 | PASS |
| Force 1 (x) | -7.660092250000000e-02 | -7.660093500000001e-02 | 3.830000000000000e-08 | 1.250000000729834e-08 | PASS |
| Force 1 (y) | -9.693349710000000e-02 | -9.693349530000001e-02 | 4.850000000000000e-09 | -1.799999996277002e-09 | PASS |
| Force 1 (z) | -5.279707110000000e-02 | -5.279708000000000e-02 | 2.640000000000000e-08 | 8.899999993927654e-09 | PASS |
| Force 2 (x) | 7.220559010000000e-03 | 7.220563100000001e-03 | 4.450000000000000e-09 | -4.090000001004401e-09 | PASS |
| Force 2 (y) | -7.265078760000000e-04 | -7.265252080000000e-04 | 1.910000000000000e-08 | 1.733200000002526e-08 | PASS |
| Force 2 (z) | -9.373116200000000e-03 | -9.373126950000001e-03 | 1.180000000000000e-08 | 1.075000000128057e-08 | PASS |
| Force 3 (x) | 6.126100850000000e-03 | 6.126096599999999e-03 | 4.700000000000000e-09 | 4.250000000365073e-09 | PASS |
| Force 3 (y) | 3.925360570000000e-03 | 3.925376120000000e-03 | 1.710000000000000e-08 | -1.555000000031531e-08 | PASS |
| Force 3 (z) | 5.727563000000000e-03 | 5.727592490000000e-03 | 3.240000000000000e-08 | -2.949000000012497e-08 | PASS |
| Force 4 (x) | -1.284758540000000e-02 | -1.284758700000000e-02 | 1.820000000000000e-09 | 1.600000000545609e-09 | PASS |
| Force 4 (y) | 8.422734950000000e-04 | 8.422663960000000e-04 | 7.810000000000000e-09 | 7.099000000039893e-09 | PASS |
| Force 4 (z) | 2.221563650000000e-03 | 2.221557390000000e-03 | 6.890000000000000e-09 | 6.260000000139765e-09 | PASS |
| Force 5 (x) | 5.410186660000000e-02 | 5.410186540000000e-02 | 2.710000000000000e-09 | 1.199999995205037e-09 | PASS |
| Force 5 (y) | 1.387741900000000e-01 | 1.387741860000000e-01 | 1.320000000000000e-08 | 3.999999997894577e-09 | PASS |
| Force 5 (z) | 7.430924020000000e-02 | 7.430923670000000e-02 | 3.850000000000000e-09 | 3.499999998157755e-09 | PASS |
| Force 6 (x) | -9.435883040000001e-03 | -9.435872150000000e-03 | 1.200000000000000e-08 | -1.089000000072116e-08 | PASS |
| Force 6 (y) | 3.005054850000000e-03 | 3.005051520000000e-03 | 3.670000000000000e-09 | 3.330000000138084e-09 | PASS |
| Force 6 (z) | -5.129591310000000e-03 | -5.129594450000000e-03 | 3.450000000000000e-09 | 3.140000000463605e-09 | PASS |
| Force 7 (x) | 2.269470780000000e-02 | 2.269470080000000e-02 | 7.699999999999999e-09 | 6.999999996315509e-09 | PASS |
| Force 7 (y) | -3.127153960000000e-02 | -3.127154740000000e-02 | 8.580000000000000e-09 | 7.800000000057761e-09 | PASS |
| Force 7 (z) | 2.675945570000000e-02 | 2.675945590000000e-02 | 1.340000000000000e-09 | -2.000000026702864e-10 | PASS |
| Force 8 (x) | 8.741156650000000e-03 | 8.741168135000000e-03 | 1.260000000000000e-08 | -1.148499999964470e-08 | PASS |
| Force 8 (y) | -1.761533480000000e-02 | -1.761531480000000e-02 | 2.200000000000000e-08 | -1.999999999988122e-08 | PASS |
| Force 8 (z) | -4.171804390000000e-02 | -4.171804285000000e-02 | 7.760000000000000e-09 | -1.050000003610663e-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 |