Dataset D137

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Contact details

Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)


Additional attribution details

alternative contact:


Cross-Disciplinary Program on Numerical Simulation of CEA, the French Alternative Energies and Atomic Energy Commission.  
GENCI - (CINES/CCRT) computer centre under Grant No. A0070906973.


System composition: Al_258

Number of atoms: 258

Number of atom types: 1

Matrix: Al

Structure: fcc

Reference (bulk) structure calculation: D134

Point Defects

self-interstitial: 2 Al

Content comments:

2 <111> sia in 4x4x4 supercell of fcc Al with a0=4.0397375


Calculation type: structural relaxation

Code: VASP 5.4.1

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints: 4 4 4 0.5 0.5 0.5

Ecut: 400.0 eV

Smearing type: Methfessel-Paxton

Smearing energy: 0.2 eV

Electronic density convergence criterion: 0.0000001

Magnetism included? No

Calculation comments:

The uploaded defect configuration is accompanied by INCAR and OUTCAR


Name: "PAW_PBE Al"

Class: paw

Semicore? No