Input 11-silicon_force.02-nlcc.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_cuda_mpi_omp_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) | -7.970111970000000e-02 | -7.970112780000001e-02 | 8.910000000000000e-09 | 8.100000004063190e-09 | PASS |
| Force 1 (y) | -9.836802700000000e-02 | -9.836802870000000e-02 | 4.920000000000000e-09 | 1.700000001880753e-09 | PASS |
| Force 1 (z) | -4.078779710000000e-02 | -4.078779960000001e-02 | 2.750000000000000e-09 | 2.500000005623004e-09 | PASS |
| Force 2 (x) | 6.445238300000000e-03 | 6.445241380000000e-03 | 3.390000000000000e-09 | -3.079999999835992e-09 | PASS |
| Force 2 (y) | 3.848230380000000e-03 | 3.848226900000000e-03 | 3.820000000000000e-09 | 3.479999999538713e-09 | PASS |
| Force 2 (z) | -1.012129510000000e-04 | -1.012184300000000e-04 | 6.030000000000000e-09 | 5.478999999994328e-09 | PASS |
| Force 3 (x) | 4.745161450000000e-03 | 4.745162174999999e-03 | 7.970000000000000e-10 | -7.249999984040856e-10 | PASS |
| Force 3 (y) | -3.097480090000000e-03 | -3.097475660000000e-03 | 4.870000000000000e-09 | -4.430000000513190e-09 | PASS |
| Force 3 (z) | 2.981141360000000e-03 | 2.981147100000000e-03 | 6.290000000000000e-09 | -5.740000000049178e-09 | PASS |
| Force 4 (x) | -7.101441140000000e-03 | -7.101435430000001e-03 | 6.280000000000000e-09 | -5.709999999735371e-09 | PASS |
| Force 4 (y) | 5.100694490000000e-03 | 5.100696700000001e-03 | 2.550000000000000e-09 | -2.210000000710255e-09 | PASS |
| Force 4 (z) | -2.290186700000000e-03 | -2.290184880000000e-03 | 2.000000000000000e-09 | -1.819999999666533e-09 | PASS |
| Force 5 (x) | 5.637552000000000e-02 | 5.637551220000001e-02 | 8.640000000000000e-09 | 7.799999993118867e-09 | PASS |
| Force 5 (y) | 1.471462910000000e-01 | 1.471462820000000e-01 | 9.899999999999999e-09 | 9.000000023018373e-09 | PASS |
| Force 5 (z) | 6.352023640000000e-02 | 6.352023380000001e-02 | 3.180000000000000e-09 | 2.599999993080360e-09 | PASS |
| Force 6 (x) | -1.345623360000000e-02 | -1.345622290000000e-02 | 1.180000000000000e-08 | -1.069999999887827e-08 | PASS |
| Force 6 (y) | 6.291812200000000e-04 | 6.291871559999999e-04 | 6.530000000000000e-09 | -5.935999999916522e-09 | PASS |
| Force 6 (z) | 4.477405780000000e-04 | 4.477360005000000e-04 | 5.040000000000000e-09 | 4.577499999978019e-09 | PASS |
| Force 7 (x) | 1.797431320000000e-02 | 1.797431280000000e-02 | 8.990000000000000e-10 | 4.000000018711258e-10 | PASS |
| Force 7 (y) | -3.544037500000000e-02 | -3.544037610000000e-02 | 1.210000000000000e-09 | 1.099999993869893e-09 | PASS |
| Force 7 (z) | 2.815434690000000e-02 | 2.815435250000000e-02 | 6.220000000000000e-09 | -5.600000005379080e-09 | PASS |
| Force 8 (x) | 1.471856160000000e-02 | 1.471855800000000e-02 | 7.360000000000000e-09 | 3.599999997758174e-09 | PASS |
| Force 8 (y) | -1.981851480000000e-02 | -1.981851200000000e-02 | 3.080000000000000e-09 | -2.799999999220093e-09 | PASS |
| Force 8 (z) | -5.192426850000000e-02 | -5.192426650000000e-02 | 2.200000000000000e-09 | -2.000000005886182e-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 | -7.940086470000000e-02 | -7.940087400000001e-02 | 3.970000000000000e-08 | 9.300000006207121e-09 | PASS |
| Force SCF | -1.031469180000000e-10 | -3.081139430000000e-10 | 2.250000000000000e-10 | 2.049670250000001e-10 | PASS |
| Force NLCC | 4.763311580000000e-03 | 4.763311920000000e-03 | 3.680000000000000e-10 | -3.399999995087888e-10 | PASS |