Thank you Paolo. I will try with a 64 atom Cu supercell and discuss the result
in this forum.
Regards,
Krishnendu
- Original Message -
From: "paolo giannozzi"
To: "KRISHNENDU MUKHERJEE"
Cc: users@lists.quantum-espresso.org
Sent: Friday, October 7, 2022 6:57:39 PM
Subject: Re:
Thank you dear Hervé Bulou
What do you mean by larger side mesh size?
Any answer from you is valuable for me.
On Sat, Oct 8, 2022 at 12:37 AM, bulou wrote: Have you tried with a larger
side mesh size?
I may be wrong but it seems to me that the size you used is too small to
prevent the
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
