[CP2K-user] [CP2K:20576] fluctuations in DOS calculations

[Arka Prava Sarkar]

Hi Muahmmed,
I tried to plot the DOS and PDOS with the python codes, however, I can't
figure out how to plot the individual PDOS, for example, the d orbital of
the Pt(111) surface using the code. Any suggestions? Thanks

On Tue, 13 Aug 2024 at 18:37, Muhammad Saleh <captainmozak at gmail.com> wrote:

> 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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>>>> .
>>>>
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-- 

*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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