Dataset

VASP calculation Xe-3V defect in bulk diamond

RMIT University
Salvy Russo (Managed by)
Viewed: [[ro.stat.viewed]] Cited: [[ro.stat.cited]] Accessed: [[ro.stat.accessed]]
ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=http://www.rmit.edu.au/HPC/300-000-0004&rft.title=VASP calculation Xe-3V defect in bulk diamond&rft.identifier=http://www.rmit.edu.au/HPC/300-000-0004&rft.publisher=RMIT University&rft.description=The input files INCAR, POSCAR, KPOINTS and POTCAR files for running the DFT calculation are given. The file formats are the standard VASP file formats used in the VASP 5 code. Details of this format can be found in the VASP 5 user manual found at http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html OUTPUT file description: The output files CONTCAR, OUTCAR, OSZICAR, vasprun.xml for this run are given. Computation resource information is also given in file VASP.resource Research Outcome: The results from this run were used in the study of Xe-vacancy defects in diamond. The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility. &rft.creator=Anonymous&rft.date=2011&rft_subject=Condensed Matter Physics&rft_subject=Physical Sciences&rft_subject=Theoretical and Computational Chemistry&rft_subject=Chemical Sciences&rft.type=dataset&rft.language=English Go to Data Provider

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Contact Information

salvy.russo@rmit.edu.au

Applied Science, RMIT University Melbourne VIC 3000 Australia

Brief description

The input files INCAR, POSCAR, KPOINTS and POTCAR files for running the DFT calculation are given. The file formats are the standard VASP file formats used in the VASP 5 code. Details of this format can be found in the VASP 5 user manual found at http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

OUTPUT file description:
The output files CONTCAR, OUTCAR, OSZICAR, vasprun.xml for this run are given. Computation resource information is also given in file VASP.resource

Research Outcome:
The results from this run were used in the study of Xe-vacancy defects in diamond.

The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility.
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