c-niu / sqs2poscarLinks
A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
☆37Updated 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☆47Updated 9 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- quick analysis of vasp calculation☆38Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 7 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 7 months ago
- Occupation matrix control modification VASP☆53Updated 6 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆28Updated last year
- Automatic search for the most stable magnetic state of a given structure☆25Updated 2 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- ☆61Updated 3 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A code for generating irreducible site-occupancy configurations☆52Updated 2 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Updated 5 years ago
- Export Eigenvectors from Phonopy format to VESTA☆51Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month
- Visualize vibrational modes from VASP calculations☆45Updated 11 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last month
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Updated 4 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated last month
- ☆45Updated 7 years ago