When running an Constraint_Opt or Constraint_DIIS with OPENMX 3.1 the position of the atoms (also the ones which are not fixed) does not change! (The same input file als for OPENMX 3.0 was used; so this should be Ok!)
Re: Constraint_Opt/DIIS in OPENMX 3.1( No.1 )
Date: 2006/11/29 13:20
As I wrote in the 'What's new', the specification for the constraint scheme was changed in OpenMX3.1.