Environ-0.2  was officially released in January 2016.

It is interfaced with the Quantum-ESPRESSO package and compatible with versions QE-5.1.X, QE-5.2.X, QE-5.3.0, and QE-6.X.

Some of the new features of this release are not available in the older distributions of Quantum-ESPRESSO (see the list below for details).

The new features of Environ-0.2 are the following:

  • Fully tested and easier to use external fixed charge densities of arbitrary shape and dimensionality (from QE-5.1.X).
  • External user-defined dielectric regions of arbitrary shape and dimensionality, to simulate the effect of complex environment such as interfaces, substrates, nanoparticles, etc. (from QE-5.2.1).
  • Preconditioned solvers for the generalised Poisson equation, to provide alternative (possibly faster and more robust) numerical approaches to the continuum dielectric solvation model (from QE-5.1.X). 
  • Restart, with the possibility to include environment effects from the initialisation step, providing a substantial speedup for geometry optimisation calculations (from QE-5.2.1). 

Moreover, this new release allows to include environment effects in calculations performed  with the CP code of the Quantum-ESPRESSO  package, to perform Car-Parrinello and damped molecular dynamics simulations (from QE-5.3.0). 

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