[CP2K-user] [CP2K:20554] fluctuations in DOS calculations

[Arka Prava Sarkar]

Hi Muhammed,
I have calculated PDOS in a separate input file, using the same flags you
have mentioned. My issue is about the fluctuations. Thanks.
Thanks & Regards,
অর্ক প্রভ সরকার
Arka Prava Sarkar
বৃত্তিজীবী বাচম্পত্যাধয়নকারী
Research Scholar (Ph.D.),
গণনা এবং তথ্য বিজ্ঞান কেন্দ্র
Centre for Computational and Data Science (CCDS)
ভারতীয় প্রযুক্তি প্রতিষ্ঠান, খড়গপুর
Indian Institute of Technology, Kharagpur
পশ্চিমবঙ্গ-721302
West Bengal -721302
India
Email1 : sarkar.arkaprava200 at gmail.com
Email2 : arkaps.ccds at iitkgp.ac.in

On Tue, Aug 13, 2024, 4:52 PM Muhammad Saleh <captainmozak at gmail.com> wrote:

> 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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>> .
>>
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