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EStA Software

EStA : Electronic Structure Automater EStA

Electronic Structure Automater (EStA) aka pytware for analyzing and calculating to some extent the properties of materials and molecules.

  1. EStA software package is capable of analyzing, pre-processing, and post-processing data from different software packages such as vasp, quantum-espresso, gaussian, xTB, Orca, and so on.

  2. It can automatically generate input files for vasp, quantum-esspresso, gaussian, grrm, and other codes as well can do some model calculations. It is written in python3, modern Fotran, and some part in C. In future, it will be able to perform calculations for predicting electronic and transport properties.

FEATURES

  • Automatic input generations for different electronic structure softwares
  • Output analysis of different file formats such xml, yaml, json, and so on
  • Vibrational and thermodynamical analysis of atomic and molecular systems
  • Transition state finding using CI-NEB approach (interfaced with quantum-espresso for the time being!!)
  • Zone centre phonon calculations based on gradient input as implemented in phonon directory (to be expanded to whole zone)
  • Model calculations of lattice thermal conductivity (first principles calculation is experimental)
  • Tight binding calculation of bulk materials
  • Point group detection (space group detection and other stuff carried out using spglib)
  • Lattice transformation analysis
  • Machine learning prediction of important physical property (more to add soon!!)
  • Easy to use unit conversion routine; axsf, bxsf, cube files .. for visualizations etc
  • Reading force constants from phonopy calculations at gamma or any other q-point and finding the force-constants (:math:\phi_{i,j}) between all pair of atoms or specific atom pairs along with respective distances; further exploration of stretching and bending force constants (:math:\phi_{stretch} and :math:\phi_{bend})
  • Infra-red and Raman-intensity calculations for periodic systems (automatically generates the needed files to compute the :math:\epsilon_{\infty})
  • Manipulation of atomic and crystal structures such as atomic substitution, deletion, extension, modulation, and inversion, etc.
  • More routines (interfacing of xTB with grrm, minimization procedures, fortran code for calculating static dielectric constant, mode oscillator strength etc..) are there, but to be added to esta package!

  • Set up EStA

    Install EStA with and get up and running in minutes

    Getting started

  • Xlat and Xat Classes

    Xlat and Xat to handle the crystal lattice and atom/molecules

    Usage

  • ✍ Measure Module: Units handling

    Easy units conversions. Atomic units to SI conversion and vice-versa

    To-add

  • General and QE handing module

    Lattice and atoms tweaking by General Module class + generation of QE inputs

    Usage

Table Of Contents

The documentation consists of four parts

  1. Explanation
  2. How-To Guides
  3. Tutorials
  4. Reference

Acknowledgements

Thank you to all those who have supported, discussed, and interacted with me throughout my academic career. Special thanks to Dr. Savita Saini for the motivation to start and supporting at every phase of the project, her support for the family when I was busy working in the weekends is beyond words.