Dataset D83

Mihai Cosmin MĂRINICĂ, Saclay Nuclear Research Centre (CEA Saclay)

Email:  mihai-cosmin.marinica@cea.fr

System composition: Fe_126

Number of atoms: 126

Number of atom types: 1

Matrix: Fe

Structure: bcc

Reference (bulk) structure calculation:

vacancy: 2 Fe

Content comments:

Molecular dynamics at 800 K with two vacancy in bcc Fe.

Calculation type: molecular dynamics

Code: VASP 5.4.1

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints: 4 4 4 0.5 0.5 0.5

E_cut: 500.0 eV

Smearing type: Methfessel-Paxton

Smearing energy: 0.1 eV

Electronic density convergence criterion: 0.00000001

Magnetism included? Yes

Calculation comments:

Few hundreds of molecular dynamics steps.

Name: "Fe"

Class: paw

Semicore? No