Input 23-go-na2.05-constrains.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.160863400000000e-01 | -4.160863100000000e-01 | 2.080000000000000e-07 | -2.999999998420932e-08 | PASS |
| Force [1] | -9.970487570000000e-04 | -9.970489640000000e-04 | 2.280000000000000e-10 | 2.070000000402306e-10 | PASS |
| Force [2] | -5.145117180000000e-03 | -5.145109790000000e-03 | 8.130000000000001e-09 | -7.390000000828678e-09 | PASS |
| Geometry [1] | 3.094020000000000e-01 | 3.094020000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.587532000000000e+00 | 1.587532000000000e+00 | 7.940000000000000e-06 | -2.220446049250313e-16 | PASS |