Hi, Your 'slab' is just three layers thick... that is not nearly enough to have a good representation of a "bulk" region in the center and a "surface" region.
After you fix that, you probably need to process the .VH file and obtain a potential profile along z to check that you reach a flat region in the vacuum. Alberto ----- El 15 de Marzo de 2023, a las 11:41, yh46 <y...@rice.edu> escribió: | Hello Dear SIESTA Users, | I am trying to do a work function calculation of Au 111 surface. The | work function I get if 3.5 eV, which is quite different from | experimental results ~ 5.26eV, or Quantum Espresso Result(Physical | Review B, 2009, 80(23): 235407) ~ 5.15eV, or VASP result from my | own~4.8eV. I understand that they are different codes, however the | results are too different. I am wondering if there is anything wrong | with my input file or the pseudo potential file that I use? I have | attached the input files. Thank you very much! | Best, | Yuefei | -- | Yuefei Huang | Graduate Student | Department of Material Science and NanoEngineering | Rice University | email: yuefei.hu...@rice.edu | phone: +1-832-499-9169 | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence | (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!SR7RKg5wYyo4KC7PNB4i_YnJUjJdXsj-mVehHFyh_ZVKs3VnEZJW6r_lWnes9l149P-x9YbDmN_sXQ$ | )
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
