SiesLab
MATLAB toolbox to read Siesta generated output files.
Vous suivez désormais cette soumission
- Les mises à jour seront visibles dans votre flux de contenu suivi
- Selon vos préférences en matière de communication il est possible que vous receviez des e-mails
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).
Citation pour cette source
Mohammad Abu Raihan Miah (2026). SiesLab (https://github.com/raihanm90/SiesLab/releases/tag/v1.0.3), GitHub. Extrait(e) le .
Informations générales
- Version 1.0.3 (6,27 ko)
-
Afficher la licence sur GitHub
Compatibilité avec les versions de MATLAB
- Compatible avec toutes les versions
Plateformes compatibles
- Windows
- macOS
- Linux
| Version | Publié le | Notes de version | Action |
|---|---|---|---|
| 1.0.3 | See release notes for this release on GitHub: https://github.com/raihanm90/SiesLab/releases/tag/v1.0.3 |
||
| 1.0.0.0 |
