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 _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
