Hi Marcos,
Thanks for your reply. I add the 4s into the valence as semicore--maybe
this is not correct. however the lattice constant is 3.8358 with an error <1%
comparing with the exp value, in fact, i am confused how to decide the valence
electron configuration. Do you mind sending you
hello colleagues:
using the pseudopential generated by meself, i did calculation on oxygen
adsorption on Rh(111), but i found the chemisorption energy is much lower than
that reported in the literature. i added the semicore into the pseudopential,
the Rh-semi.inp is as follows:
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