binding energy of Pd and CeO2(1 1 0) greater than 0

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zhang yipu

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Nov 23, 2021, 4:04:30 AM11/23/21
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Hello all,
 I put the Pd single atom on the CeO2 (1 1 0) and (1 1 1) surface to calculate the binding energy (Ebind = Etotal - Epd - Eslab, where Epd is the total energy of a free pd single atom). The binding energy when pd supported on (1 1 1) surface is similar to the ref but the pd on the (1 1 0) surface is greater than 0 ( the bind length is similar to ref). 
I also calculate the oxygen formation energy of clean (1 1 0) and (1 1 1) furface , the energy obviously lower than ref (for example , the Eov I calculated was 1.26 eV , the ref about 2 eV)
I guess there are something wrong in my input file, but I don't know what goes wrong.
Any help would be appreciated!!!

Zhang yipu
ceo2cp2k.inp
CeO2single.xyz
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