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.
- 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 available | 17 Jun 2019 |
|---|---|
| Publisher | University of Strathclyde |
| Date of data production | 2014 - 2018 |
Research output
- 1 Article
-
A density functional theory study of poly(vinylidene difluoride) crystalline phases
Pelizza, F. & Johnston, K., 28 Sept 2019, In: Polymer. 179, 6 p., 121585.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Link opens in a new tab Citations (Scopus)257 Downloads (Pure)
Projects
- 1 Finished
-
Multiscale modelling of hybrid materials: ferroelectric polymer thin films
Johnston, K. (Principal Investigator) & Pelizza, F. (Post Grad Student)
1/10/14 → 30/09/17
Project: Research Studentship - Internally Allocated
Equipment
Datasets
-
PVDF crystal structures
Johnston, K. (Supervisor) & Pelizza, F. (Creator), University of Strathclyde, 20 May 2016
DOI: 10.15129/26e38705-5d3d-47c2-9b15-b2aef53641a2, http://www.quantum-espresso.org/
Dataset
Cite this
- DataSetCite