Does atomate/pymatgen do re-relax?

Yi_Wang · September 7, 2021, 8:47pm

Hi,

my question is related to structural relaxation using atomate. Does Atomate do a second relaxation from previous [CONTCAR] to make sure the accurate strutural relaxation, as instructed in the VASP site Energy vs volume Volume relaxations and Pulay stress - Vaspwiki?

thanks!

Eric_Sivonxay · September 7, 2021, 8:53pm

Hello,

Yes, atomate does allow for a second relaxation within the OptimizeFW. This is the default behavior for the OptimizeFW (linked below)

github.com

hackingmaterials/atomate/blob/43a347a0cfd7586526c22b00f11f0b18b8747d0a/atomate/vasp/fireworks/core.py#L67

    
      
          def __init__(
              self,
              structure,
              name="structure optimization",
              vasp_input_set=None,
              vasp_cmd=VASP_CMD,
              override_default_vasp_params=None,
              ediffg=None,
              db_file=DB_FILE,
              force_gamma=True,
              job_type="double_relaxation_run",
              max_force_threshold=RELAX_MAX_FORCE,
              auto_npar=">>auto_npar<<",
              half_kpts_first_relax=HALF_KPOINTS_FIRST_RELAX,
              parents=None,
              **kwargs,
          ):
              """
              Optimize the given structure.
          
          
    Args:

Eric

Yi_Wang · September 9, 2021, 11:38am

Eric,

Thank you!

Yi