[CP2K-user] [CP2K:20555] fluctuations in DOS calculations

[Muhammad Saleh]

Hi Arka

Ok, then you need to smooth it out. You can use the script from here:
https://wiki.wpi.edu/deskinsgroup/Density_of_States.
or if you go down on the exercise link I previously sent, then you may find
a Python script for the smoothing. Hope it help

Best
MuS

On Tue, Aug 13, 2024 at 1:23 PM Arka Prava Sarkar <
sarkar.arkaprava200 at gmail.com> wrote:

> 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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