Environ-0.1

Environ-0.1 was released in March 2015 and is the first official release of Environ.  

It is interfaced with the Quantum-ESPRESSO package and compatible ONLY with versions QE-5.1, QE-5.1.1, and QE-5.1.2



Here is a list of the supported functionalities of Environ-0.1:


The above functionalities are coupled with the following types of calculations:

  • Possibility to perform single point calculations, geometry optimizations, and Born-Oppenheimer molecular dynamics simulations, through the PW code of the Quantum-ESPRESSO package.
  • Possibility to perform transition state calculations via the nudged elastic band method, through the NEB code of the Quantum-ESPRESSO package.
  • Possibility to perform the calculation of optical spectra  via time-dependent density functional perturbation theory, through the TDDFpT code (only for the continuum dielectric contribution).


Here you can find the list of available keywords with a short explanation on their use.