Dataset D122

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Contact details

Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)


Additional attribution details

personal email:
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.


B13: A. M. Goryaeva, J. Maillet, M. Marinica, "Towards better efficiency of interatomic linear machine learning potentials", Computational Materials Science 166, 200-209 (2019). [link to article]


System composition: Fe_126

Number of atoms: 126

Number of atom types: 1

Matrix: Fe

Structure: bcc

Reference (bulk) structure calculation: D114

Point Defects

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