Data for: "A density functional theory study of PVDF crystalline phases."
收藏DataCite Commons2020-07-29 更新2025-04-17 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/1108dcba-bc75-42ef-a0ce-b95a89284e01
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资源简介：
Input files for Quantum ESPRESSO are available for each of five phases:
- zeta
- gamma_up
- gamma_down
- epsilon_up
- epsilon_down
each with five different exchange and correlation (XC) potentials:
- LDA
- PBE
- vdW-DF
- vdW-DF2
- DFT-D
File are named with phase and XC functional as follows _.in
Ultrasoft pseudopotentials used were downloaded from the QE website. In these input files you will need to add the path to the pseudopotential directory. The crystal structures in the input file are close to the final relaxed structures.
提供机构：
University of Strathclyde
创建时间：
2019-06-17
