search

aiida-vasp / parsevasp

A general parser for VASP
MIT License
13 stars 13 forks source link

More energies #33

Closed zhubonan closed 4 years ago

zhubonan commented 4 years ago

At the moment the parser only pulls out energy_no_entropy.

The other two are also important, especially when working with metals and testing out different smearing schemes / sigma.

https://github.com/aiida-vasp/parsevasp/blob/cdd42b691b8f124f5611763c8f6d4deff1007d82/parsevasp/vasprun.py#L2904-L2911

Also aiida-vasp only has energy_no_entropy as a result... and the total energies dictionary only have one single entry.

- symmetries: {'num_space_group_operations': {'dynamic': [], 'static': []},
 'point_group': {'dynamic': [], 'static': []},
 'primitive_translations': []}
- maximum_force: 0.023121134707029
- maximum_stress: 0.66971666710401
- total_energies: {'energy_no_entropy': -250.6043836}
espenfl commented 4 years ago

Thanks for the comment, please see https://github.com/aiida-vasp/aiida-vasp/issues/356#issuecomment-642481543

espenfl commented 4 years ago

Closing this and putting it into #34. Thanks @zhubonan.