[CP2K-user] [CP2K:21674] Calculating the d-band centre of a system comprising an adsorbate-metal surface system

[Arka Prava Sarkar]

Dear CP2K community,
I am trying to calculate the d-band centre of a metal surface before and
after adsorption of an adsorbate. Kindly help me how to proceed with this.
There is no mention about this in either the manual or the exercises. Thank
you in advance.


-- 

*Thanks and Regards,*

*অর্ক প্রভ সরকার*
 *Arka Prava Sarkar*
*বৃত্তিজীবী বাচস্পত্যাধয়নকারী*
*Research Scholar (Ph.D.), *

*গণনা এবং তথ্য বিজ্ঞান কেন্দ্র *
*Centre for Computational and Data Sciences (CCDS)*

*ভারতীয় প্রযুক্তি প্রতিষ্ঠান, খড়গপুর*
*Indian Institute of Technology, Kharagpur*

*পশ্চিমবঙ্গ - ৭২১৩০২ *
*West Bengal-721302*
*email1 : sarkar.arkaprava200 at gmail.com <sarkar.arkaprava200 at gmail.com>*
*email2 : arkaps.ccds at iitkgp.ac.in <arkaps.ccds at iitkgp.ac.in>*
*Google
Scholar: https://scholar.google.com/citations?user=kfJzDJMAAAAJ&hl=en
<https://scholar.google.com/citations?user=kfJzDJMAAAAJ&hl=en>*
<http://www.linkedin.com/in/quantum-arka-phys-497052>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAMedUiqmOL6rOQuN25mYUvmxHxKx99T1J8s_tJ0G_MpQ1%3DecfQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250721/8cb5984b/attachment-0001.htm>