[QE-users] Adsorption of molecules on the slab

[Kazume NISHIDATE]

Hi, khouini fahime

It looks me that some of the distances between the C and Pt atoms are
too short as an initial setting for the structural relaxation.

Your system looks like this.


https://drive.google.com/drive/folders/169kzRejDh-FwBTIOCwIASS5KSQuW9mLB?usp=sharing




西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/