Kalle HEINOLA, International Atomic Energy Agency
Email: k.heinola@iaea.org
B54: K. Heinola, T. Ahlgren, "Diffusion of hydrogen in bcc tungsten studied with first principle calculations", J. Appl. Phys. 107, 113531 (2010).
System composition: H_2
Number of atoms: 2
Number of atom types: 1
Matrix: H
Structure: other
Structure details: H2 molecule
[Bulk structure calculation]
Calculation type: structural relaxation
Code: VASP 5.3.3
Exchange correlation: GGA
kpoints density:
Ecut: 450.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.1 eV
Electronic density convergence criterion: 0.0000001
Magnetism included? No
Name: "PAW_PBE H"
Class: paw
Semicore? No