Data analysis for DFT calculations of intercalation into (F/OH)-TiO2
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Updated
Apr 11, 2018 - Jupyter Notebook
Data analysis for DFT calculations of intercalation into (F/OH)-TiO2
Code for calculating elastic modulus with VASP
The optical properties of 2D materials with the VASP code
An offline crystal library, which includes about tens of thousand structure calculated by VASP.
Some VASP processing and convergence-testing shell scripts.
Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.
Finite differences toolbox to compute the magneto-electric tensor
A simple walkthrough and template for NEB runs on VASP.
Fortran code that convert xyz-file to POSCAR file for VASP calculation
Post-processing tool-set for ab-intio calculations using VASP.
VASP structure relaxations bash and gnuplot scripts.
scripts for simplifiing the usual work with results of VASP calculations
calculate madelung potential from VASP CONTCAR file
VASP Integrated Supporting Environment
Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
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