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ALFF: elastic stiffness tensor calculation

alff_elastic is a command-line tool designed to perform the calculation of the elastic stiffness tensor of materials. The following tasks are run automatically without the need for any user intervention:

  • Build atomic structures
  • Generate DFT/MD codes to optimize atomic structures
  • Submit the optimization jobs to the clusters, monitor the job status, and get back the DFT calcualation results
  • Generate supercells with small deformations.
  • Generate DFT/MD codes to compute atomic forces
  • Compute the elastic stiffness tensor and other elastic-related properties.
alff_elastic PARAM.yaml MACHINE.yaml
  • PARAM.yaml: The parameters of the generator.
  • MACHINE.yaml: The settings of the machines running the generator's subprocesses.