wien2k

There are 2 repositories under wien2k topic.

ElATools
shahramyalameha / ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
anisotropic-elastic-properties 3d-materials analysis wien2k vasp elastic irelast 2direlast pugh-ratio bulk-modulus poisson-ratio elastic-properties 2d-heat-map pwave-modulus 3d-representation 3d-systems 2d-materials xmgrace gnuplot christoffel-equations
Language:Fortran 43
rohkeaID / elk-w90-improved
An interface for ELK-Wannier90 calculations
elk wannier90 physics dft abinitio-simulations wien2k vasp quantum-espresso density-functional-theory ab-initio hpc
Language:Fortran 16
rubel75 / mstar
Effective mass calculation with DFT
electronic-structure effective-mass perturbation-theory vasp wien2k
Language:Fortran 15
rubel75 / fold2Bloch-Wien2k
Unfolding of first-principle electronic band structure
electronic-structure band-structure wien2k
Language:Fortran 13
harrisonlabollita / w2kplot
Matplotlib wrapper for WIEN2k post-processing
band-structure density-functional-theory electronic-structure python wien2k density-of-states plotting matplotlib
Language:Python 10
leon-venir / mkits
my initial post processing tools for DFT calculations
dft toolkit vasp wien2k
Language:Python 5
ltegg / optics
Utility scripts for calculating optical properties using WIEN2k
density-functional-theory optics optical-properties wien2k bash python
Language:Python 4
aiidaplugins / aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
aiida-plugin wien2k equation-of-state density-functional-theory common-workflows
Language:Python 3
harrisonlabollita / w2kgrep
A grep-like command line tool to quickly grab info from Wien2k scf files.
command-line-tool dft-calculations grep-like wien2k
Language:Python 3
vijaypurohit / wien2k
This provides the files needed and detailed process (instructions) to install the wien2k 14.2 in Linux.
wien2k fortran material-science linux quantum
Language:Shell 3
yuntan / w2klab
WIEN2k (and qsub) helper scripts for Python and Jupyter notebook/lab integration.
wien2k wannier90 boltztrap
Language:Python 1
juferafo / w2k_w90_py
WIEN2k and Wannier90 Python Package
python wien2k wannier90 abinitio-simulations
Language:Python 0