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Crystal structure optimisation using an auxiliary equation of state
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See supplementary material at http://dx.doi.org/10.1063/1.4934716
for Python code providing a reference implementation of this method is available at http://github.com/wmd-bath/rvo
; a snapshot as of this publication is available at DOI: 10.5281/zenodo.31940
. This includes a program to generate the plots in this publication from the binary chalcogenide data. Calculation data has been deposited online with Figshare at the DOI: 10.6084/m9.figshare.1468388
. Raw output files from the hybrid DFT calculations are made available for CZTS and HKUST-1, and energy-volume curves are available for all the systems. The full set of graphs and fitting parameters for PbS, PbTe, ZnS, and ZnTe are also included as supplementary data with this paper.[Supplementary Material]
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Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other “beyond” density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.
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