Downloads (1-4 of 4)

1. OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures

   Downloads | 16 Aug 2021 | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster

   OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...

2. A Python Script for Siesta Structure/Coordinate Block Generation

   Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

   Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

3. A Python Script For Energy Diagram Generation (CP2K NEB)

   Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

   This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

4. Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe

   3.0 out of 5 stars 

   Downloads | 03 Dec 2008 | Contributor(s):: Kirk Bevan

   A set of semiempirical pseudopotentials for the atomistic modeling of Fe/MgO/Fe tunnel junctions. See the attached document for a full description of their derivation and the modeling approach.Document Abstract:We present a real space density functional theory (DFT) localized basis set...