[CP2K-user] [CP2K:20553] fluctuations in DOS calculations

[Muhammad Saleh]

Hi Arka

In order to evaluate the PDOS, I believe you should also put PDOS on the
print section
...
      &PRINT
       &PDOS
        &EACH
           MD  1
         &END EACH
       &END PDOS
.....

you can find the details on the cp2k excercise
https://www.cp2k.org/exercises:2016_uzh_cmest:calculating_pdos

best
MuS

On Tue, Aug 13, 2024 at 12:46 PM Arka Prava Sarkar <
sarkar.arkaprava200 at gmail.com> wrote:

> Dear Users,
> I am trying to calculate the DOS and PDOS of a Pt(111)-Ionic Liquid
> interfacial system. Upon calculating, the DOS and PDOS obtained shows a
> large fluctuation of the Pt(111) system. I am unable to figure out the
> reason behind this and how to resolve the issue. Any help will
> be appreciated. I am attaching the DOS and PDOS plot along with the input
> file. Thanks 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>*
> <http://www.linkedin.com/in/quantum-arka-phys-497052>
>
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