yangjio4849 / TransOpt
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).
☆51Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for TransOpt
- Export Eigenvectors from Phonopy format to VESTA☆35Updated last month
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆30Updated 7 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆62Updated 7 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆26Updated 5 months ago
- ☆46Updated 2 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆25Updated last year
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- Ferroelectric/Ferroelastic domain wall builder☆16Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- some toolkits for VASP☆27Updated 3 years ago
- KPROJ: A Band Unfolding Program☆35Updated 4 months ago
- ☆32Updated 7 months ago
- ☆18Updated 5 years ago
- Occupation matrix control modification VASP☆42Updated 5 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Fix lattice component(s) during relaxation in VASP☆105Updated 2 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆25Updated 8 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- Automatic search for the most stable magnetic state of a given structure☆20Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆52Updated 5 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- Concentric Approximation - Non-adiabatic Coupling☆21Updated last year
- ☆22Updated 2 years ago
- ASE interface for fully constant potential with VASP☆27Updated last month