[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200611/b410b2d4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inputs.7z
Type: application/x-7z-compressed
Size: 4351 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200611/b410b2d4/attachment.7z>


More information about the CP2K-user mailing list