Dataset D131

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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.


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_2

Number of atoms: 2

Number of atom types: 1

Matrix: Fe

Structure: bcc

[Bulk structure calculation]

Content comments:

elastic constants of bcc Fe, a0=2.83355


Calculation type: structural relaxation

Code: VASP 5.4.1

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints: 22 22 22 0.5 0.5 0.5

Ecut: 450.0 eV

Smearing type: Methfessel-Paxton

Smearing energy: 0.2 eV

Electronic density convergence criterion: 0.0000001

Magnetism included? Yes

Calculation comments:

The uploaded defect configurations are accompanied by INCAR, OUTCARS and by the fit of elastic constants


Name: "PAW_PBE Fe_pv"

Class: paw

Semicore? Yes