PVDF crystal structures

Dataset

Description

Input files for Quantum ESPRESSO for alpha, delta and beta phases. Ultrasoft pseudopotentials used were downloaded from the QE website. The exchange and correlation potentials in the input files are LDA, PBE, vdW-DF, vdW-DF2 and DFT-D. Dataset is embargoed until 31/05/17.
Date made available20 May 2016
PublisherUniversity of Strathclyde
Date of data productionOct 2014 - May 2016

Cite this

Johnston, K. (Supervisor), Pelizza, F. (Creator). (20 May 2016). PVDF crystal structures. University of Strathclyde. apvdf_UsD2_PBE(.in), apvdf_UsLDA(.in), apvdf_UsPBE(.in), apvdf_UsvdW_DF(.in), apvdf_UsvdW_DF2(.in), bpvdf_UsD2_PBE(.in), bpvdf_UsLDA(.in), bpvdf_UsPBE(.in), bpvdf_UsvdW_DF(.in), bpvdf_UsvdW_DF2(.in), dpvdf_UsD2_PBE(.in), dpvdf_UsLDA(.in), dpvdf_UsvdW_DF(.in), dpvdf_UsPBE(.in), dpvdf_UsvdW_DF2(.in). 10.15129/26e38705-5d3d-47c2-9b15-b2aef53641a2