WatsonGroupTCD / Occupation-matrix-control-in-VASP
Occupation matrix control modification VASP
☆46Updated 5 years ago
Alternatives and similar repositories for Occupation-matrix-control-in-VASP:
Users that are interested in Occupation-matrix-control-in-VASP are comparing it to the libraries listed below
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- quick analysis of vasp calculation☆35Updated 10 months ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 4 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A collection of examples for running different types of VASP calculations.☆30Updated 8 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last week
- Band unfolding for phonons☆54Updated 6 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- KPROJ: A Band Unfolding Program☆40Updated 3 months ago
- ☆38Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- ☆28Updated 2 years ago
- ☆36Updated 5 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week
- some toolkits for VASP☆29Updated 4 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- A Python suite for manipulating VASP input and output☆46Updated 10 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 7 months ago