Mihai Cosmin MĂRINICĂ, Saclay Nuclear Research Centre (CEA Saclay)
Email: mihai-cosmin.marinica@cea.fr
Email: mihai-cosmin.marinica@cea.fr
System composition: Fe_127 C_1
Number of atoms: 128
Number of atom types: 2
Matrix: Fe
Structure: bcc
Reference (bulk) structure calculation: D75
vacancy: 1 Fe
solute-substitutional: 1 Fe C
Content comments:
One vacancy and a C in substitutioanl postition (inside vacancy) in bcc Fe, structural relaxation.
Calculation type: structural relaxation
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
Calculation comments:
The structural optimization is performed using conjucate gradient. The residual forces are lower than 30 meV/A.
Name: "Fe C"
Class: paw
Semicore? No