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:
pg Rhodium
tm2 0.00
n=Rh c=car
0.0 0.0 0.0 0.0 0.0 0.0
7 5
4 0 2.00 0.00
4 1 6.00 0.00
4 2 8.00 0.00
4 3 0.00 0.00
2.08 2.08 2.30 2.57 0.0 0.0
now i want to know how to correct the drawback, could everyone provide me
your input parameter for the pseudopential of Rh to make a benchmark? The one
without semicore added is also appreciated.
Thanks in advance!
H.F. Wang
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Mp3疯狂搜-新歌热歌高速下
