WatsonGroupTCD / Occupation-matrix-control-in-VASP
Occupation matrix control modification VASP
☆45Updated 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 11 months ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- Visualize vibrational modes from VASP calculations☆39Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated 3 weeks ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Export Eigenvectors from Phonopy format to VESTA☆38Updated 2 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated 4 months ago
- Band unfolding for phonons☆54Updated 5 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- ☆36Updated 5 years ago
- some toolkits for VASP☆28Updated 3 years ago
- ☆37Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- KPROJ: A Band Unfolding Program☆38Updated last month
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- ☆25Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Tools for Phono(3)py power users.☆32Updated last year
- Concentric Approximation - Non-adiabatic Coupling☆23Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated 11 months ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆30Updated 8 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- A collection of scripts to interpret/organize VASP output files☆23Updated 8 years ago
- A collection of examples for running different types of VASP calculations.☆30Updated 8 years ago