Input 11-silicon_force.02-nlcc.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
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) | -7.970110770000000e-02 | -7.970112800000001e-02 | 2.240000000000000e-08 | 2.030000001429499e-08 | PASS |
| Force 1 (y) | -9.836805429999999e-02 | -9.836805200000000e-02 | 4.920000000000000e-08 | -2.299999996013824e-09 | PASS |
| Force 1 (z) | -4.078776920000000e-02 | -4.078776500000000e-02 | 2.040000000000000e-08 | -4.199999993625969e-09 | PASS |
| Force 2 (x) | 6.445206750000000e-03 | 6.445215770000000e-03 | 9.920000000000000e-09 | -9.020000000387052e-09 | PASS |
| Force 2 (y) | 3.848277350000000e-03 | 3.848264020000000e-03 | 1.470000000000000e-08 | 1.333000000007870e-08 | PASS |
| Force 2 (z) | -1.011985890000000e-04 | -1.012059370000000e-04 | 8.080000000000000e-09 | 7.348000000007167e-09 | PASS |
| Force 3 (x) | 4.745129410000000e-03 | 4.745142940000001e-03 | 1.490000000000000e-08 | -1.353000000058058e-08 | PASS |
| Force 3 (y) | -3.097501210000000e-03 | -3.097500090000000e-03 | 1.230000000000000e-09 | -1.119999999861510e-09 | PASS |
| Force 3 (z) | 2.981082140000000e-03 | 2.981106335000000e-03 | 2.660000000000000e-08 | -2.419500000046607e-08 | PASS |
| Force 4 (x) | -7.101422990000000e-03 | -7.101443300000000e-03 | 4.200000000000000e-08 | 2.031000000037725e-08 | PASS |
| Force 4 (y) | 5.100737890000000e-03 | 5.100730310000000e-03 | 1.820000000000000e-08 | 7.580000000069476e-09 | PASS |
| Force 4 (z) | -2.290213350000000e-03 | -2.290200000000000e-03 | 1.150000000000000e-06 | -1.334999999999878e-08 | PASS |
| Force 5 (x) | 5.637549620000000e-02 | 5.637549530000000e-02 | 2.820000000000000e-09 | 8.999999981385010e-10 | PASS |
| Force 5 (y) | 1.471462280000000e-01 | 1.471462400000000e-01 | 7.360000000000000e-08 | -1.200000002143931e-08 | PASS |
| Force 5 (z) | 6.352022060000000e-02 | 6.352023430000001e-02 | 1.510000000000000e-08 | -1.370000000944227e-08 | PASS |
| Force 6 (x) | -1.345618110000000e-02 | -1.345618610000000e-02 | 5.500000000000000e-09 | 5.000000000837668e-09 | PASS |
| Force 6 (y) | 6.291950890000000e-04 | 6.291807170000000e-04 | 1.580000000000000e-08 | 1.437200000003504e-08 | PASS |
| Force 6 (z) | 4.477315480000000e-04 | 4.477457060000000e-04 | 2.850000000000000e-08 | -1.415800000002278e-08 | PASS |
| Force 7 (x) | 1.797434680000000e-02 | 1.797434015000000e-02 | 7.320000000000000e-09 | 6.649999998581402e-09 | PASS |
| Force 7 (y) | -3.544036610000000e-02 | -3.544034970000001e-02 | 1.800000000000000e-08 | -1.639999999691888e-08 | PASS |
| Force 7 (z) | 2.815435060000000e-02 | 2.815434270000000e-02 | 8.690000000000000e-09 | 7.899999997923457e-09 | PASS |
| Force 8 (x) | 1.471853260000000e-02 | 1.471854020000000e-02 | 8.410000000000001e-09 | -7.599999999122198e-09 | PASS |
| Force 8 (y) | -1.981851650000000e-02 | -1.981852100000000e-02 | 9.910000000000001e-09 | 4.500000001100846e-09 | PASS |
| Force 8 (z) | -5.192420370000000e-02 | -5.192422540000000e-02 | 2.390000000000000e-08 | 2.170000000523142e-08 | PASS |
| Force Ion-ion | -3.572645120000000e-01 | -3.572645120000000e-01 | 1.790000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Local | 3.521402760000000e-01 | 3.521402600000000e-01 | 1.760000000000000e-07 | 1.599999999157831e-08 | PASS |
| Force NL | -7.940092280000000e-02 | -7.940093320000001e-02 | 1.140000000000000e-08 | 1.040000001395480e-08 | PASS |
| Force SCF | 5.090110930000000e-08 | 2.552133750000000e-08 | 2.790000000000000e-08 | 2.537977180000000e-08 | PASS |
| Force NLCC | 4.763314820000000e-03 | 4.763315150000000e-03 | 3.690000000000000e-10 | -3.300000004161086e-10 | PASS |