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. A0090906973.
System composition: Al_500
Number of atoms: 500
Number of atom types: 1
Matrix: Al
Structure: fcc
[Bulk structure calculation]
Content comments:
5x5x5 supercell of fcc Al with a0=4.039596
Calculation type: structural relaxation
Code: VASP 5.4.1
Exchange correlation: GGA
Exchange correlation comment: GGA
kpoints: 3 3 3 0.5 0.5 0.5
Ecut: 300.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.2 eV
Electronic density convergence criterion: 0.000001
Magnetism included? No
Calculation comments:
The uploaded defect configuration is accompanied by INCAR and OUTCAR
Name: "PAW_PBE Al"
Class: paw
Semicore? No