Full-automatic phonon spectrum calculation method and system based on high-flux material calculation

Abstract

The invention discloses a full-automatic phonon spectrum calculation method and system based on high-flux material calculation. The method comprises the steps: A, building a phonon spectrum calculation workflow through a workflow design module, loading a to-be-calculated crystal structure, and carrying out parameter setting; B, utilizing a workflow execution engine module and calling an analysis and execution module to analyze and execute the phonon spectrum calculation workflow; C, putting the to-be-calculated crystal structure into a to-be-calculated crystal structure set module; C, constructing supercells through a perturbation structure module, and generating perturbation structures in batches; E, performing static calculation and energy calculation on the supercells and perturbation structures by using a first principle static calculation module to obtain atom stress data; and F, carrying out calculating to obtain a phonon spectrogram and related thermodynamic data through a phonon spectrum calculation module. By adopting the method and the system, multi-step connection and automatic process of phonon spectrum calculation can be realized in a one-key, networked and graphical manner, so that phonon spectrum calculation becomes simple and easy.

Description

technical field [0001] The invention relates to material genetic engineering and solid-state physics material calculation technology, in particular to a fully automatic phonon spectrum calculation method and system based on high-throughput material calculation. Background technique [0002] Phonon (Phonon), that is, the normal mode energy quantum of lattice vibration. In the concept of solid state physics, the atoms or molecules in a crystalline solid are arranged in a lattice according to certain rules. In crystals, there are interactions between atoms, and atoms are not static. On the one hand, they are always vibrating around their equilibrium positions; on the other hand, these atoms are connected together through the interaction force between them. That is, their respective vibrations are not independent of each other. The interaction forces between atoms can generally be well approximated by elastic forces. [0003] Phonon spectrum is an important indicator to judge...

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Problems solved by technology

[0022] From the above analysis, it can be seen that even if the simplest method is used to carry out a phonon spectrum calculation, it involves the following many links, including: pre-processing, VASP calculation, post-processing, drawing and other steps; involving the integration of multiple software Use, such as VASP, Phonopy, drawing software, etc.; it needs to be used on the Linux command line. If you write a loop program, you need to be familiar with Linux; the conversion and processing of data between different software is extremely error-prone; the timing problem needs to be solved; Physical properties such as phonon spectrum data, phonon dispersion spectrum, phonon density of states, free energy, heat capacity, enthalpy obtained through data post-processing, and how to permanently store them

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