JuDFTteam / FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
☆12Updated last week
Alternatives and similar repositories for FLEUR:
Users that are interested in FLEUR are comparing it to the libraries listed below
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Tutorial for Wannier2022☆14Updated 2 months ago
- ☆18Updated 2 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆11Updated this week
- TDEP Tutorials☆24Updated 2 months ago
- D3Q + thermal2☆25Updated last week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated last week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆24Updated 3 months ago
- A python project for quasi-harmonic properties calculations☆9Updated 6 years ago
- Tutorial files for alamode☆12Updated 6 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Julia codes to play with Phonons☆23Updated 6 years ago
- Semiemperical quasiharmonic thermal elasticity☆18Updated 10 months ago
- Unfolding the band structure of a supercell obtained with VASP☆24Updated 2 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆11Updated 2 months ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- A Fortran90 program for unfolding phonon dispersions☆10Updated 4 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆13Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- A general parser for VASP☆13Updated last week
- WEST code☆19Updated 3 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆11Updated last year
- Visualizations☆13Updated 3 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- ☆20Updated last year
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆14Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated last month