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RESCU new release: v2.7

May 28th, 2022
Technology

A new version of RESCU has just been released

Here is what is new in the 2.7 version:

  • New: Generalized transport coefficients due to electron-phonon scattering are computed within relaxation time approximation (RTA) of Boltzmann transport equations using `elph` calculation type.
  • New: Temperature dependent electrical conductivity due to electron-phonon scattering is calculated within relaxation time approximation (RTA) of Boltzmann transport equations using `elph` calculation type.
  • Improved: The entire electron-phonon driver is optimized for scalable performance and lower memory requirement.
  • New: Complex band structure calculator to analyze the electronic properties of surface states.
  • New: Flag `–basis` allows parsing through pseudopotential databases.
  • New: Flag `–convert` converts `POSCAR` files to `xyz` format and displays copy-pastable keyword values.
  • New: Flag `–help` displays the help menu.
  • New: Flag `–parameter` displays the input reference and allows navigating conveniently.
  • New: Docs are now on our Documentation Portal https://docs.nanoacademic.com/ and in `documentation/html`.
  • New: Change licenser workflow. From now on, license location should be specified
    setting the environment variable `RESCU_LICENSE_PATH` to the full path to
    the `license.lic` file.

More to come soon.