Mihai Cosmin MĂRINICĂ, Saclay Nuclear Research Centre (CEA Saclay)
Email: mihai-cosmin.marinica@cea.fr
Email: mihai-cosmin.marinica@cea.fr
System composition: Fe_128
Number of atoms: 128
Number of atom types: 1
Matrix: Fe
Structure: bcc
[Bulk structure calculation]
Content comments:
bulk calculationn / reference.
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 bulk reference
Name: "Fe"
Class: paw
Semicore? No