Clovis LAPOINTE, Saclay Nuclear Research Centre (CEA Saclay)
Email: clovis.lapointe@cea.fr
This work has received funding from GENCI - (CINES/CCRT) computer centre under Grant No. A0090906973
B52: "[missing title]", [missing journal] .
System composition: Mo_128
Number of atoms: 128
Number of atom types: 1
Matrix: Mo
Structure: bcc
Structure details: Temperature bulk structure calculation
[Bulk structure calculation]
Content comments:
MD calculation for bulk structure at 712.5K, 1425K, 2135.5K and 2850K
Calculation type: molecular dynamics
Code: VASP 5.4.1
Exchange correlation: GGA
Exchange correlation comment: GGA
kpoints density: 0.15 0.5
Ecut: 500.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.1 eV
Electronic density convergence criterion: 0.000001
Magnetism included? No
Name: "PAW_PBE Mo_sv"
Class: paw
Semicore? Yes
URL: https://www.vasp.at/vasp-workshop/pseudoppdatabase.pdf