c-niu / sqs2poscarLinks
A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆32Updated 9 years ago
Alternatives and similar repositories for sqs2poscar
Users that are interested in sqs2poscar are comparing it to the libraries listed below
Sorting:
- Site-Occupation Disorder☆42Updated last month
- quick analysis of vasp calculation☆35Updated 11 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago
- A Python suite for manipulating VASP input and output☆46Updated 11 months ago
- Occupation matrix control modification VASP☆48Updated 5 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 5 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆30Updated last month
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆27Updated 5 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 4 months ago
- generator of simple atomistic models☆28Updated 6 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- A grain boundary generation code☆67Updated last year
- ☆41Updated 6 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- DFT post processing tools☆24Updated 10 months ago