Input 11-silicon_force.02-nlcc.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_omp_autotools: [foss2023a-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) | -7.970114840000000e-02 | -7.970112800000001e-02 | 2.240000000000000e-08 | -2.039999999481346e-08 | PASS |
| Force 1 (y) | -9.836805470000000e-02 | -9.836805200000000e-02 | 4.920000000000000e-08 | -2.700000001354397e-09 | PASS |
| Force 1 (z) | -4.078777390000000e-02 | -4.078776500000000e-02 | 2.040000000000000e-08 | -8.899999993927654e-09 | PASS |
| Force 2 (x) | 6.445224790000000e-03 | 6.445215770000000e-03 | 9.920000000000000e-09 | 9.019999999519690e-09 | PASS |
| Force 2 (y) | 3.848250680000000e-03 | 3.848264020000000e-03 | 1.470000000000000e-08 | -1.334000000003874e-08 | PASS |
| Force 2 (z) | -1.012132850000000e-04 | -1.012059370000000e-04 | 8.080000000000000e-09 | -7.347999999993615e-09 | PASS |
| Force 3 (x) | 4.745156460000000e-03 | 4.745142940000001e-03 | 1.490000000000000e-08 | 1.351999999975317e-08 | PASS |
| Force 3 (y) | -3.097498970000000e-03 | -3.097500090000000e-03 | 1.230000000000000e-09 | 1.119999999861510e-09 | PASS |
| Force 3 (z) | 2.981130530000000e-03 | 2.981106335000000e-03 | 2.660000000000000e-08 | 2.419499999959870e-08 | PASS |
| Force 4 (x) | -7.101417550000000e-03 | -7.101443300000000e-03 | 4.200000000000000e-08 | 2.575000000032412e-08 | PASS |
| Force 4 (y) | 5.100735080000000e-03 | 5.100730310000000e-03 | 1.820000000000000e-08 | 4.770000000021979e-09 | PASS |
| Force 4 (z) | -2.290212420000000e-03 | -2.290200000000000e-03 | 1.150000000000000e-06 | -1.241999999981175e-08 | PASS |
| Force 5 (x) | 5.637549450000000e-02 | 5.637549530000000e-02 | 2.820000000000000e-09 | -8.000000037422517e-10 | PASS |
| Force 5 (y) | 1.471462600000000e-01 | 1.471462400000000e-01 | 7.360000000000000e-08 | 1.999999998947288e-08 | PASS |
| Force 5 (z) | 6.352024810000000e-02 | 6.352023430000001e-02 | 1.510000000000000e-08 | 1.379999998996073e-08 | PASS |
| Force 6 (x) | -1.345619110000000e-02 | -1.345618610000000e-02 | 5.500000000000000e-09 | -4.999999999102944e-09 | PASS |
| Force 6 (y) | 6.291663450000000e-04 | 6.291807170000000e-04 | 1.580000000000000e-08 | -1.437199999992662e-08 | PASS |
| Force 6 (z) | 4.477332370000000e-04 | 4.477457060000000e-04 | 2.850000000000000e-08 | -1.246900000004963e-08 | PASS |
| Force 7 (x) | 1.797433350000000e-02 | 1.797434015000000e-02 | 7.320000000000000e-09 | -6.650000002050849e-09 | PASS |
| Force 7 (y) | -3.544033330000000e-02 | -3.544034970000001e-02 | 1.800000000000000e-08 | 1.640000000385777e-08 | PASS |
| Force 7 (z) | 2.815433480000000e-02 | 2.815434270000000e-02 | 8.690000000000000e-09 | -7.900000001392904e-09 | PASS |
| Force 8 (x) | 1.471854790000000e-02 | 1.471854020000000e-02 | 8.410000000000001e-09 | 7.700000000457341e-09 | PASS |
| Force 8 (y) | -1.981852500000000e-02 | -1.981852100000000e-02 | 9.910000000000001e-09 | -3.999999997894577e-09 | PASS |
| Force 8 (z) | -5.192424710000000e-02 | -5.192422540000000e-02 | 2.390000000000000e-08 | -2.169999999829253e-08 | PASS |
| Force Ion-ion | -3.572645120000000e-01 | -3.572645120000000e-01 | 1.790000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Local | 3.521403000000000e-01 | 3.521402600000000e-01 | 1.760000000000000e-07 | 4.000000003445692e-08 | PASS |
| Force NL | -7.940094360000000e-02 | -7.940093320000001e-02 | 1.140000000000000e-08 | -1.039999998619923e-08 | PASS |
| Force SCF | 1.415658690000000e-10 | 2.552133750000000e-08 | 2.790000000000000e-08 | -2.537977163100000e-08 | PASS |
| Force NLCC | 4.763315490000000e-03 | 4.763315150000000e-03 | 3.690000000000000e-10 | 3.400000003761505e-10 | PASS |