[QE-users] Atoms crossing boundary of cell during relaxation

[Suraj P]

Dear QE users,

I have relaxed a Pd-doped anatase TiO2 (001) supercell using Quantum espresso. After relaxation, some atoms at the top surface of the slab is going outside the cell. I have attached the input file and output file. Kindly let me know why the atoms cross the boundaries of supercell.

Input file:  https://drive.google.com/file/d/10-Q4xL-V3GD_gMzZ3ZJaiO2CrY7PZSsC/view?usp=sharing
Output file:  https://drive.google.com/file/d/17Nm9q5oiexxhtn16k4lkRdT43ZvnpLhi/view?usp=drive_link


Thanking you
Suraj
Research student
IIT Indian institute of technology