Input and output files of various results published in the paper. The published mauscript can be found at JCTC, while the arxiv version is found at arxiv.
Pseudopotential data is not present. The pseudopotentials can be obtained from SPMS database.
The DFT-FE code used here is not part of the release branch. The version of DFT-FE to reproduce the results can be found in this repository. These capabilities will be implemented in future release of DFT-FE. The appropriate changes to the input files will be updated in this repository when the capabilities are merged in the relase branch of DFT-FE. The release branch of DFT-FE is found at DFT-FE release and scripts for installation can be found at DFT-FE install script
The repository contains 5 folders:
This folder contains the input output files for running the CPD and L-CPD corresponding to Figure 9 in the main manuscript.
This folder contains the QE and DFT-FE input and output files corresponding to section 3.1 and Figure 5 in the main manuscript.
This folder contains the DFT-FE input and output file corresponding to section 3.2 and Figure 6,7 in the main manuscript.
The folder contains the DFT-FE input and output files correspoding to section 3.3 in the main manuscript.
The source code to reproduce the DFT-FE results mentioned in the paper. These capabilities will be part of release version in the next couple of months.