vasp
Here are 13 public repositories matching this topic...
While studying materials science, I'm sharing helpful scripts and VASP input files.
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Apr 24, 2024 - Shell
It's an automation script for running VASP.(VASP: Top-tier materials science software using density functional theory for precise electronic structure simulations, vital for predicting material properties and studying chemical reactions.)
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Apr 3, 2024 - Shell
VASP structure relaxations bash and gnuplot scripts.
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Feb 1, 2023 - Shell
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
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Aug 19, 2022 - Shell
Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.
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Apr 20, 2022 - Shell
A simple walkthrough and template for NEB runs on VASP.
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Jan 28, 2022 - Shell
DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述,使用投影缀加波赝势(PAW)描述电子与核的相互作用,计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
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Aug 27, 2021 - Shell
A collection of scripts for post-processing the VASP (The Vienna Ab initio simulation package) results
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Jul 30, 2018 - Shell
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