ELASTOOL

url

Elastic Constants Calculations and Mechanical Stability Check

• About ElasTool:

  https://arxiv.org/abs/2002.06535

  https://arxiv.org/abs/2002.00005

  ElasTool is an automated toolkit for calculating the second-order elastic constants (SOECs) of any crystal systems belonging to two- and three-dimensional. It can utilize three kinds of strain-matrix sets, the high-efficiency strain-matrix sets (OHESS) [1], the universal linear-independent coupling strains (ULICS) [2] and the all-single-element strain-matrix sets (ASESS) [1] to calculate the SOECs automatically. In an automatic manner, ElasTool can deal with both zero- and high-temperature elastic constants.

  Presently, ElasTool interfaces to VASP package for calculating the accurate stresses of strained crystal. But the interfaces to other DFT packages can also be easily implemented.

  [1] Z. L. Liu. High-efficiency calculation of elastic constants enhanced by the optimized strain-matrix sets (arxiv:2002.00005). 2020.

  [2] R. Yu, J. Zhu, and H. Q. Ye. Calculations of single-crystal elastic constants made simple. Comput. Phys. Commun., 181:671, 2010.

• Features

  • ElasTool has many features including
  • Very easy to use (installation and run);
  • High efficiency;
  • Automated flow of the SOECs calculation;
  • Three kinds of strain-matrix sets, the OHESS, the ASESS, and the ULICS;
  • Zero-temperature SOECs;
  • High-temperature SOECs;
  • Interfaced with VASP.