The TrajectoryData as produced by the parser of a relax pw run seems to be inconsistent:
- the last structure (the relaxed one) is repeated twice at the end
- the initial starting structure is not the first one of the trajectory (the first structure in the trajectory is the second one, i.e. the one resulting from the first bfgs - or whatever method)
- the first energy in the trajectory is the one related to the starting structure, creating inconsistency in the correspondence energy->structure in the trajectory data.
The reason for this is because in the aiida.out file the final structure is repeated (and so, parsed) twice and the initial one is never written as a results (so it's not parsed)
My idea for fixing is just to shift all the atomic structures in the trajectory data by one place and inserting at the beginning the initial structure.
In this way, a perfect 1-to-1 correspondence is obtained.
The
TrajectoryDataas produced by the parser of a relax pw run seems to be inconsistent:The reason for this is because in the aiida.out file the final structure is repeated (and so, parsed) twice and the initial one is never written as a results (so it's not parsed)
My idea for fixing is just to shift all the atomic structures in the trajectory data by one place and inserting at the beginning the initial structure.
In this way, a perfect 1-to-1 correspondence is obtained.