Introduction
The E_vs_r_scan calculation style calculation creates a plot of the cohesive energy vs interatomic spacing, \(r\), for a given atomic system. The system size is uniformly scaled (\(b/a\) and \(c/a\) ratios held fixed) and the energy is calculated at a number of sizes without relaxing the system. All box sizes corresponding to energy minima are identified.
This calculation was created as a quick method for scanning the phase space of a crystal structure with a given potential in order to identify starting guesses for further structure refinement calculations.
Version notes
2018-07-09: Notebook added.
2019-07-30: Description updated and small changes due to iprPy version.
2020-05-22: Version 0.10 update - potentials now loaded from database.
2020-09-22: Setup and parameter definitions streamlined.
Disclaimers
The minima identified by this calculation do not guarantee that the associated crystal structure will be stable as no relaxation is performed by this calculation. Upon relaxation, the atomic positions and box dimensions may transform the system to a different structure.
It is possible that the calculation may miss an existing minima for a crystal structure if it is outside the range of \(r\) values scanned, or has \(b/a\), \(c/a\) values far from the ideal.