Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)
Email: alexandra.goryaeva@cea.fr
alternative contact: mihai-cosmin.marinica@cea.fr
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Computational resources are provided GENCI - (CINES/CCRT) computer centre under Grant No. A0090906973.
System composition: Fe_128
Number of atoms: 128
Number of atom types: 1
Matrix: Fe
Structure: bcc
[Bulk structure calculation]
Content comments:
Molecular dynamics of bcc Fe at 800 K, a0=2.83413
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
Ecut: 500.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.1 eV
Electronic density convergence criterion: 0.00000001
Magnetism included? Yes
Name: "Fe"
Class: paw
Semicore? No