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.