Giter VIP home page Giter VIP logo

hspicelab's Introduction

SiesLab

MATLAB codes to read Siesta [1], a Density Functional Theory (DFT) [2] calculation platform, generated files.

cube_file_read.m: reads wavefunctions from .cube file generated by Siesta
eig_file_read.m: reads eigen energies from .EIG file generated by Siesta
gnu_dat_read.m: reads band energies at specified k points from .dat file formatted and generated with gnubands.f in Siesta/Util directory. It can be used to plot E-k (energy band) diagrams or to extract band energies to perform band unfolding and so on.
kp_file_read.m: reads the list of k points from .KP file used by Siesta during DFT calculation
nc_var_read.m: reads .nc file from Siesta to read orbital specific information
out_read.m: reads the simulation details from .out file generated by Siesta after the DFT simulation

References:
[1] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón and D. Sánchez-Portal, J. Phys. Condens. Matter, 2002, 14, 2745–2779.
[2] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965).

View SiesLab on File Exchange

hspicelab's People

Contributors

raihanm90 avatar

Stargazers

 avatar

Watchers

 avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.