[QE-users] Adsorption of molecules on the slab

[khouini_f at znu.ac.ir]

Thank you for your reply and kindness Kazume NISHIDATE
Is the posit form the final optimized structure of my input? 

Do you suggest that I place the absorbing molecule at a distance from the slab? 

Your answer and guidance is very valuable to me because I am close to the date of defending my thesis and due to limited laboratory facilities, unfortunately, I do not have the possibility of trial and error and a simple calculation requires a long time for me.
On Sat, Oct 8, 2022 at 02:58 AM, Kazume NISHIDATE  wrote:
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 (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 (mailto:kazume.nishidate at gmail.com), nisidate at iwate-u.ac.jp (mailto:nisidate at iwate-u.ac.jp)
https://sites.google.com/site/nisidatelab/ (https://sites.google.com/site/nisidatelab/)

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