c-niu / sqs2poscarLinks
A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆34Updated 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☆43Updated 4 months ago
- quick analysis of vasp calculation☆36Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 3 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Updated 9 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- A Python suite for manipulating VASP input and output☆46Updated 3 weeks ago
- Occupation matrix control modification VASP☆49Updated 5 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆27Updated 4 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Tutorials on atomic simulations related to my research☆29Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- Export Eigenvectors from Phonopy format to VESTA☆46Updated 8 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- Band unfolding for phonons☆56Updated 10 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 10 months ago
- A grain boundary generation code☆71Updated last year
- DensityTool post-processing program for VASP☆31Updated last year
- TDEP Tutorials☆32Updated 2 months ago
- Tools for Phono(3)py power users.☆34Updated last year
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆45Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- ☆56Updated 3 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆33Updated last year
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year