Input 11-silicon_force.02-nlcc.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_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) | -7.970113590000000e-02 | -7.970112780000001e-02 | 8.910000000000000e-09 | -8.099999990185403e-09 | PASS |
| Force 1 (y) | -9.836803040000000e-02 | -9.836802870000000e-02 | 4.920000000000000e-09 | -1.700000001880753e-09 | PASS |
| Force 1 (z) | -4.078780210000000e-02 | -4.078779960000001e-02 | 2.750000000000000e-09 | -2.499999991745216e-09 | PASS |
| Force 2 (x) | 6.445244470000000e-03 | 6.445241380000000e-03 | 3.390000000000000e-09 | 3.089999999796034e-09 | PASS |
| Force 2 (y) | 3.848223430000000e-03 | 3.848226900000000e-03 | 3.820000000000000e-09 | -3.470000000446033e-09 | PASS |
| Force 2 (z) | -1.012239090000000e-04 | -1.012184300000000e-04 | 6.030000000000000e-09 | -5.479000000007880e-09 | PASS |
| Force 3 (x) | 4.745162900000000e-03 | 4.745162174999999e-03 | 7.970000000000000e-10 | 7.250000010061708e-10 | PASS |
| Force 3 (y) | -3.097471240000000e-03 | -3.097475660000000e-03 | 4.870000000000000e-09 | 4.419999999685786e-09 | PASS |
| Force 3 (z) | 2.981152800000000e-03 | 2.981147100000000e-03 | 6.290000000000000e-09 | 5.700000000209010e-09 | PASS |
| Force 4 (x) | -7.101429720000000e-03 | -7.101435430000001e-03 | 6.280000000000000e-09 | 5.710000000602733e-09 | PASS |
| Force 4 (y) | 5.100698900000000e-03 | 5.100696700000001e-03 | 2.550000000000000e-09 | 2.199999999015489e-09 | PASS |
| Force 4 (z) | -2.290183070000000e-03 | -2.290184880000000e-03 | 2.000000000000000e-09 | 1.810000000140172e-09 | PASS |
| Force 5 (x) | 5.637550430000000e-02 | 5.637551220000001e-02 | 8.640000000000000e-09 | -7.900000008331798e-09 | PASS |
| Force 5 (y) | 1.471462730000000e-01 | 1.471462820000000e-01 | 9.899999999999999e-09 | -8.999999995262797e-09 | PASS |
| Force 5 (z) | 6.352023120000000e-02 | 6.352023380000001e-02 | 3.180000000000000e-09 | -2.600000006958147e-09 | PASS |
| Force 6 (x) | -1.345621220000000e-02 | -1.345622290000000e-02 | 1.180000000000000e-08 | 1.070000000234772e-08 | PASS |
| Force 6 (y) | 6.291930910000000e-04 | 6.291871559999999e-04 | 6.530000000000000e-09 | 5.935000000028938e-09 | PASS |
| Force 6 (z) | 4.477314230000000e-04 | 4.477360005000000e-04 | 5.040000000000000e-09 | -4.577500000032229e-09 | PASS |
| Force 7 (x) | 1.797431230000000e-02 | 1.797431280000000e-02 | 8.990000000000000e-10 | -4.999999997368221e-10 | PASS |
| Force 7 (y) | -3.544037720000000e-02 | -3.544037610000000e-02 | 1.210000000000000e-09 | -1.100000000808787e-09 | PASS |
| Force 7 (z) | 2.815435820000000e-02 | 2.815435250000000e-02 | 6.220000000000000e-09 | 5.699999996305882e-09 | PASS |
| Force 8 (x) | 1.471855400000000e-02 | 1.471855800000000e-02 | 7.360000000000000e-09 | -4.000000001364024e-09 | PASS |
| Force 8 (y) | -1.981850920000000e-02 | -1.981851200000000e-02 | 3.080000000000000e-09 | 2.799999999220093e-09 | PASS |
| Force 8 (z) | -5.192426450000000e-02 | -5.192426650000000e-02 | 2.200000000000000e-09 | 1.999999998947288e-09 | PASS |
| Force Ion-ion | -3.572645120000000e-01 | -3.572645120000000e-01 | 1.790000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Local | 3.521402600000000e-01 | 3.521402600000000e-01 | 1.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force NL | -7.940088300000001e-02 | -7.940087400000001e-02 | 3.970000000000000e-08 | -8.999999995262797e-09 | PASS |
| Force SCF | -5.130780970000000e-10 | -3.081139430000000e-10 | 2.250000000000000e-10 | -2.049641540000000e-10 | PASS |
| Force NLCC | 4.763312250000000e-03 | 4.763311920000000e-03 | 3.680000000000000e-10 | 3.300000004161086e-10 | PASS |