c-niu / sqs2poscar
A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆27Updated 8 years ago
Related projects ⓘ
Alternatives and complementary repositories for sqs2poscar
- quick analysis of vasp calculation☆35Updated 5 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆25Updated 8 months ago
- Site-Occupation Disorder☆37Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- Occupation matrix control modification VASP☆42Updated 5 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- Interfacial Phonon code☆25Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- A Python suite for manipulating VASP input and output☆44Updated 5 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- potfit force-matching code☆34Updated 9 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- ☆36Updated 5 years ago
- DFT post processing tools☆23Updated 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
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆26Updated 5 months ago
- Export Eigenvectors from Phonopy format to VESTA☆35Updated last month
- ☆46Updated 2 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆22Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆16Updated 5 years ago
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- A lite tool for monitoring convergence in VASP relaxation☆15Updated 4 months ago
- A grain boundary generation code☆56Updated last year
- some toolkits for VASP☆27Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago