Data for: "A density functional theory study of PVDF crystalline phases."

Dataset

Description

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 <phase>_<XC>.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.
Date made available17 Jun 2019
PublisherUniversity of Strathclyde
Date of data production2014 - 2018

Cite this

Pelizza, F. (Creator), Johnston, K. (Creator). (17 Jun 2019). Data for: "A density functional theory study of PVDF crystalline phases.". University of Strathclyde. epsilon_down_D2(.in), epsilon_down_LDA(.in), epsilon_down_PBE(.in), epsilon_down_vdWDF(.in), epsilon_down_vdWDF2(.in), epsilon_up_D2(.in), epsilon_up_LDA(.in), epsilon_up_PBE(.in), epsilon_up_vdWDF(.in), epsilon_up_vdWDF2(.in), gamma_down_D2(.in), gamma_down_LDA(.in), gamma_down_PBE(.in), gamma_down_vdWDF(.in), gamma_down_vdWDF2(.in), gamma_up_D2(.in), gamma_up_LDA(.in), gamma_up_PBE(.in), gamma_up_vdWDF(.in), gamma_up_vdWDF2(.in), zeta_D2(.in), zeta_LDA(.in), zeta_PBE(.in), zeta_vdWDF(.in), zeta_vdWDF2(.in). 10.15129/1108dcba-bc75-42ef-a0ce-b95a89284e01