Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)
Email: alexandra.goryaeva@cea.fr
personal email: alex.goryaeva@gmail.com alternative contact: philippe.carrez@univ-lille.fr
Funding from the European Research Council under the Seventh Framework Programme (FP7), ERC Grant No 290424—RheoMan. Computational resources are provided by the CRI-Université de Lille 1.
B12: A. M. Goryaeva, P. Carrez, P. Cordier, "Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations", Scientific Reports 6, 34771 (2016).
System composition: Mg_72 Si_72 O_216
Number of atoms: 360
Number of atom types: 3
Matrix: MgSiO3
Structure: other
Structure details: post-perovskite
[Bulk structure calculation]
Content comments:
MgSiO3 post-perovskite structure at 120 GPa Reference bulk structure for dislocation dipole 360 atoms
Calculation type: structural relaxation
Code: VASP 5.3.2
Exchange correlation: GGA
kpoints: 10 1 1 0 0 0
Ecut: 600.0 eV
Smearing type: Methfessel-Paxton
Smearing energy: 0.2 eV
Electronic density convergence criterion: 0.0001
Magnetism included? No
Calculation comments:
The uploaded configuration is accompanied by OUTCAR
Name: "PAW_GGA Mg PAW_GGA Si PAW_GGA O"
Class: paw
Semicore? No