[CP2K-user] [CP2K:16289] binding energy of Pd and CeO2(1 1 0) greater than 0

['zhang yipu' via cp2k]

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

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