pyiron_atomistics.thermodynamics.interfacemethod.npt_liquid

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pyiron_atomistics.thermodynamics.interfacemethod.npt_liquid#

pyiron_atomistics.thermodynamics.interfacemethod.npt_liquid(temperature_solid, temperature_liquid, basis, project_parameter, timestep=1.0)[source]#

Calculate NPT ensemble at a given temperature while initally freezing the position of the atoms of the upper part (z>0.5) and afterwards calculating the full sample at a lower temperature. These steps are used to construct the solid liquid interface as part of the coexistence approach. For the calculations the job object is defined in the project parameters: - job_type: Type of Simulation code to be used - project: Project object used to create the job - potential: Interatomic Potential - queue (optional): HPC Job queue to be used

Parameters:

  • temperature_solid (flaot) – Temperature to simulate the whole structure

  • temperature_liquid (float) – Temperature to simulate the upper half of the structure

  • basis (pyiron_atomistics.structure.atoms.Atoms) – Atomistic Structure object to be set to the job as input sturcture

  • project_parameter (dict) – Dictionary with the project parameters

  • timestep (float) – Molecular dynamics time step

Returns:

job object used to execute the calculation

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