optimization of 5 layers Pt(111)_3x3

Yuke Li yuke... at gmail.com
Tue Feb 6 11:09:00 UTC 2018

Dear all,

I use quick step method to optimize 5 layers 3x3 supercell Pt(111)
with a 3x3x1 Monkhorst-Pack grid. The bottom 3 layers are fixed. 
the experimental lattice constant is used. the Pt atoms have been 
simulated with 18 valence electrons and a triple-zeta basis set.
PBE functional is used to calculate exchange-correlation energy.

the result is that the Pt atoms in the top layers get closers where 
between two Pt can reach 1.3 Angstrom compared to the experimental 
distance 2.8 Angstrom. It's unreasonable. 

Colud you please help me?


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180206/b703c8a4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: files.rar
Type: application/rar
Size: 9777 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180206/b703c8a4/attachment.rar>

More information about the CP2K-user mailing list