Input 23-go-na2.02-simplex.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_mpi_autotools: [foss2023a-mpi]

Matches

Name	Value	Reference	Precision	Difference	Status
Total energy	-4.174826300000000e-01	-4.174826000000000e-01	2.090000000000000e-07	-3.000000003972048e-08	PASS
Force [1]	2.567233110000000e-03	2.567220490000000e-03	1.390000000000000e-08	1.261999999987995e-08	PASS
Force [2]	-2.567233110000000e-03	-2.567220490000000e-03	1.390000000000000e-08	-1.261999999987995e-08	PASS
Geometry [1]	-1.526284000000000e+00	-1.526284000000000e+00	7.630000000000000e-06	0.000000000000000e+00	PASS
Geometry [2]	1.384190000000000e+00	1.384190000000000e+00	6.920000000000000e-05	2.220446049250313e-16	PASS

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