[CP2K-user] Problems in calculating adsorption energy
Chn
chen... at gmail.com
Fri Jun 12 01:50:59 UTC 2020
Dear CP2K experts,
I am calculating the adsorption energy of HCOOH on Pd (111) surface
(2x2-slab with 4 layers). However, I obtained a very huge adsorption
energy of ~-5.7 eV compared to the literature (around 0.4 eV). I tried to
do the BSSE calculation according to the other posts in group but it didn't
work..
I have no idea about how to fix it, any suggestion will be greatly
appreciated..Many thanks in advance..!
Attachments are the input files.
Regards,
chn
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