Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)
Email: alexandra.goryaeva@cea.fr
alternative contact: mihai-cosmin.marinica@cea.fr
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
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