Input 11-silicon_force.02-nlcc.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cmake: [foss2023a-mpi, foss-full-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) | -7.970117720000000e-02 | -7.970117400000000e-02 | 3.990000000000000e-09 | -3.200000001091219e-09 | PASS |
| Force 1 (y) | -9.836805300000000e-02 | -9.836805200000000e-02 | 4.920000000000000e-08 | -9.999999994736442e-10 | PASS |
| Force 1 (z) | -4.078776400000000e-02 | -4.078776500000000e-02 | 2.040000000000000e-08 | 1.000000006412538e-09 | PASS |
| Force 2 (x) | 6.445234590000000e-03 | 6.445251080000000e-03 | 1.810000000000000e-08 | -1.649000000002870e-08 | PASS |
| Force 2 (y) | 3.848246700000000e-03 | 3.848249300000000e-03 | 2.860000000000000e-09 | -2.600000000452934e-09 | PASS |
| Force 2 (z) | -1.012049520000000e-04 | -1.012090400000000e-04 | 4.500000000000000e-09 | 4.087999999995953e-09 | PASS |
| Force 3 (x) | 4.745154780000000e-03 | 4.745178820000000e-03 | 2.640000000000000e-08 | -2.404000000021805e-08 | PASS |
| Force 3 (y) | -3.097474500000000e-03 | -3.097483600000000e-03 | 1.000000000000000e-08 | 9.100000000067388e-09 | PASS |
| Force 3 (z) | 2.981113390000000e-03 | 2.981106700000000e-03 | 7.350000000000000e-09 | 6.689999999722612e-09 | PASS |
| Force 4 (x) | -7.101405100000000e-03 | -7.101443300000000e-03 | 4.200000000000000e-08 | 3.820000000001600e-08 | PASS |
| Force 4 (y) | 5.100713750000000e-03 | 5.100730310000000e-03 | 1.820000000000000e-08 | -1.655999999974900e-08 | PASS |
| Force 4 (z) | -2.290200060000000e-03 | -2.290200000000000e-03 | 1.150000000000000e-06 | -5.999999976025183e-11 | PASS |
| Force 5 (x) | 5.637550980000000e-02 | 5.637551660000000e-02 | 7.420000000000000e-09 | -6.800000000584117e-09 | PASS |
| Force 5 (y) | 1.471462670000000e-01 | 1.471462550000000e-01 | 1.370000000000000e-08 | 1.199999999368373e-08 | PASS |
| Force 5 (z) | 6.352028849999999e-02 | 6.352027230000000e-02 | 1.780000000000000e-08 | 1.619999999424859e-08 | PASS |
| Force 6 (x) | -1.345619640000000e-02 | -1.345620210000000e-02 | 6.270000000000000e-09 | 5.700000001510053e-09 | PASS |
| Force 6 (y) | 6.291755810000000e-04 | 6.291753770000001e-04 | 2.240000000000000e-10 | 2.039999999437977e-10 | PASS |
| Force 6 (z) | 4.477198360000000e-04 | 4.477457060000000e-04 | 2.850000000000000e-08 | -2.587000000006147e-08 | PASS |
| Force 7 (x) | 1.797434380000000e-02 | 1.797432360000000e-02 | 2.220000000000000e-08 | 2.019999999908206e-08 | PASS |
| Force 7 (y) | -3.544033060000000e-02 | -3.544033630000001e-02 | 6.270000000000000e-09 | 5.700000006714223e-09 | PASS |
| Force 7 (z) | 2.815431670000000e-02 | 2.815431480000000e-02 | 2.150000000000000e-09 | 1.899999997612145e-09 | PASS |
| Force 8 (x) | 1.471853560000000e-02 | 1.471854930000000e-02 | 1.510000000000000e-08 | -1.370000000076865e-08 | PASS |
| Force 8 (y) | -1.981854480000000e-02 | -1.981853760000000e-02 | 7.870000000000000e-09 | -7.199999998985795e-09 | PASS |
| Force 8 (z) | -5.192426940000000e-02 | -5.192425740000000e-02 | 1.330000000000000e-08 | -1.200000000062262e-08 | PASS |
| Force Ion-ion | -3.572645120000000e-01 | -3.572645120000000e-01 | 1.790000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Local | 3.521402880000000e-01 | 3.521402600000000e-01 | 1.760000000000000e-07 | 2.800000004077319e-08 | PASS |
| Force NL | -7.940096180000000e-02 | -7.940099000000000e-02 | 3.100000000000000e-08 | 2.820000000181011e-08 | PASS |
| Force SCF | -7.214396530000000e-10 | -4.086420860000000e-10 | 3.440000000000000e-10 | -3.127975669999999e-10 | PASS |
| Force NLCC | 4.763316250000000e-03 | 4.763317600000000e-03 | 1.490000000000000e-09 | -1.349999999809837e-09 | PASS |