Input 11-silicon_force.02-nlcc.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 | 1.270000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -7.970117080000000e-02 | -7.970117400000000e-02 | 3.990000000000000e-09 | 3.200000001091219e-09 | PASS |
| Force 1 (y) | -9.836805100000000e-02 | -9.836805200000000e-02 | 4.920000000000000e-08 | 9.999999994736442e-10 | PASS |
| Force 1 (z) | -4.078776660000000e-02 | -4.078776500000000e-02 | 2.040000000000000e-08 | -1.599999993606716e-09 | PASS |
| Force 2 (x) | 6.445267580000000e-03 | 6.445251080000000e-03 | 1.810000000000000e-08 | 1.649999999998875e-08 | PASS |
| Force 2 (y) | 3.848251900000000e-03 | 3.848249300000000e-03 | 2.860000000000000e-09 | 2.599999999585573e-09 | PASS |
| Force 2 (z) | -1.012131290000000e-04 | -1.012090400000000e-04 | 4.500000000000000e-09 | -4.088999999991958e-09 | PASS |
| Force 3 (x) | 4.745202870000000e-03 | 4.745178820000000e-03 | 2.640000000000000e-08 | 2.404999999931073e-08 | PASS |
| Force 3 (y) | -3.097492690000000e-03 | -3.097483600000000e-03 | 1.000000000000000e-08 | -9.090000000107346e-09 | PASS |
| Force 3 (z) | 2.981100030000000e-03 | 2.981106700000000e-03 | 7.350000000000000e-09 | -6.670000000236209e-09 | PASS |
| Force 4 (x) | -7.101481540000000e-03 | -7.101443300000000e-03 | 4.200000000000000e-08 | -3.823999999985617e-08 | PASS |
| Force 4 (y) | 5.100746870000000e-03 | 5.100730310000000e-03 | 1.820000000000000e-08 | 1.655999999974900e-08 | PASS |
| Force 4 (z) | -2.290215570000000e-03 | -2.290200000000000e-03 | 1.150000000000000e-06 | -1.556999999980171e-08 | PASS |
| Force 5 (x) | 5.637552330000000e-02 | 5.637551660000000e-02 | 7.420000000000000e-09 | 6.699999999248973e-09 | PASS |
| Force 5 (y) | 1.471462420000000e-01 | 1.471462550000000e-01 | 1.370000000000000e-08 | -1.299999999315737e-08 | PASS |
| Force 5 (z) | 6.352025610000001e-02 | 6.352027230000000e-02 | 1.780000000000000e-08 | -1.619999999424859e-08 | PASS |
| Force 6 (x) | -1.345620780000000e-02 | -1.345620210000000e-02 | 6.270000000000000e-09 | -5.699999998040606e-09 | PASS |
| Force 6 (y) | 6.291751730000000e-04 | 6.291753770000001e-04 | 2.240000000000000e-10 | -2.040000000522180e-10 | PASS |
| Force 6 (z) | 4.477715780000000e-04 | 4.477457060000000e-04 | 2.850000000000000e-08 | 2.587199999994506e-08 | PASS |
| Force 7 (x) | 1.797430340000000e-02 | 1.797432360000000e-02 | 2.220000000000000e-08 | -2.020000000255151e-08 | PASS |
| Force 7 (y) | -3.544034200000000e-02 | -3.544033630000001e-02 | 6.270000000000000e-09 | -5.699999992836435e-09 | PASS |
| Force 7 (z) | 2.815431290000000e-02 | 2.815431480000000e-02 | 2.150000000000000e-09 | -1.900000004551039e-09 | PASS |
| Force 8 (x) | 1.471856300000000e-02 | 1.471854930000000e-02 | 1.510000000000000e-08 | 1.369999999903393e-08 | PASS |
| Force 8 (y) | -1.981853050000000e-02 | -1.981853760000000e-02 | 7.870000000000000e-09 | 7.100000001120099e-09 | PASS |
| Force 8 (z) | -5.192424530000000e-02 | -5.192425740000000e-02 | 1.330000000000000e-08 | 1.210000000195777e-08 | PASS |
| Force Ion-ion | -3.572645120000000e-01 | -3.572645120000000e-01 | 1.790000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Local | 3.521403550000000e-01 | 3.521402600000000e-01 | 1.760000000000000e-07 | 9.500000003326292e-08 | PASS |
| Force NL | -7.940101810000000e-02 | -7.940099000000000e-02 | 3.100000000000000e-08 | -2.809999999353607e-08 | PASS |
| Force SCF | -9.584069520000000e-11 | -4.086420860000000e-10 | 3.440000000000000e-10 | 3.128013908000000e-10 | PASS |
| Force NLCC | 4.763318950000000e-03 | 4.763317600000000e-03 | 1.490000000000000e-09 | 1.350000000677198e-09 | PASS |