The factors related to formation energy
Posted: Tue Aug 25, 2020 6:29 am
Hello everyone,
I am trying to repeat the work E. C. H. Sykes et al., J. Phys. Chem. C 120, 10879 (2016), in which the formation energy Ef of CuxO/Cu(111) layer is calculated. I keep using the same input parameters mentioned in the literature, including INCAR, POSCAR, POTCAR and KPOINTS. But the resulting formation energy is very different, as shown below:
I tried to change some parameters, initial structure and pseudopotentials, but it didn't make much difference. I'm confused? Can someone give me a clue? The relevant INPUT&OUTPUT files are uploaded in the attachment.
I am trying to repeat the work E. C. H. Sykes et al., J. Phys. Chem. C 120, 10879 (2016), in which the formation energy Ef of CuxO/Cu(111) layer is calculated. I keep using the same input parameters mentioned in the literature, including INCAR, POSCAR, POTCAR and KPOINTS. But the resulting formation energy is very different, as shown below:
Code: Select all
Ef (paper) = 1.99 eV/per Oxygen atom
Ef (mine) = 1.53 eV/per Oxygen atom