Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)
Email: alexandra.goryaeva@cea.fr
personal email: alex.goryaeva@gmail.com 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.
B13: A. M. Goryaeva, J. Maillet, M. Marinica, "Towards better efficiency of interatomic linear machine learning potentials", Computational Materials Science 166, 200-209 (2019).
System composition: Fe_126
Number of atoms: 126
Number of atom types: 1
Matrix: Fe
Structure: bcc
Reference (bulk) structure calculation: D114
vacancy: 2 Fe
Content comments:
First-neighbour (1NN) divanancy in bcc Fe with a0=2.833068
Calculation type: structural relaxation
Code: VASP 5.4.1
Exchange correlation: GGA
Exchange correlation comment: GGA
kpoints: 5 5 5 0.5 0.5 0.5
Ecut: 400.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.25 eV
Electronic density convergence criterion: 0.0000001
Magnetism included? Yes
Calculation comments:
The uploaded defect configuration is accompanied by INCAR and OUTCAR
Name: "PAW_PBE Fe_pv"
Class: paw
Semicore? Yes