nawu97 / qe-study
scripts related to qe
☆20Updated 3 years ago
Alternatives and similar repositories for qe-study:
Users that are interested in qe-study are comparing it to the libraries listed below
- A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization☆33Updated 4 months ago
- Export Eigenvectors from Phonopy format to VESTA☆37Updated 3 weeks ago
- KPROJ: A Band Unfolding Program☆37Updated last week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆51Updated 9 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- ☆26Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆31Updated 8 months ago
- quick analysis of vasp calculation☆35Updated 7 months ago
- ☆47Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆21Updated 3 months ago
- Concentric Approximation - Non-adiabatic Coupling☆21Updated last year
- Band unfolding for phonons☆51Updated 2 months ago
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 3 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated last month
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆52Updated this week
- some toolkits for VASP☆27Updated 3 years ago
- to compute kp parameters and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 127101 (2023…☆20Updated 7 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆52Updated 2 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- ☆24Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆24Updated 2 months ago
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆66Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆76Updated last year
- Python version ofthe BandUP code☆21Updated 3 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 3 weeks ago
- Occupation matrix control modification VASP☆44Updated 5 years ago
- ☆22Updated 3 weeks ago