VASP and DefAP data for comparing the defect chemsitry of PuO2 with different U-parameters
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https://research.lancaster-university.uk/en/datasets/3d0f39d0-60dc-4c60-86c2-2bcecddc6d0b
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资源简介：
Contains input files for all VASP DFT+U simulations conducted. Output
'OUTCAR' files also provided. In some cases, the charge density
CHGCAR, AECCAR0 and AECCAR2 files are provided, which are used for Bader
charge analysis Input files for DefAP python code provided, which can be
run to create brouwer and formation energy plots. DefAP takes the energies
and other date calculated by VASP. DefAP shows how the predicted defect
chemistry of PuO2 changes with the U-parameter in the DFT+U
method.Description
提供机构：
Lancaster University
创建时间：
2025-06-18
