[CP2K-user] [CP2K:20578] fluctuations in DOS calculations

[Muhammad Saleh]

Hi Arka,

The output from CP2K if you use the PDOS flag is several PDOS files that
respect the element of your system, which is also applied when you smooth
it. To identify which element is which, simply plot the data based on the
specified column. For instance, if one of your elements had s, p, and d
orbitals, then the output would be

<Energy>  <s_orbital>  <p_orbital> <d_orbital>
...                ...                 ...                ...

If you check your PDOS files, you can see the details of the orbital of
each element in your system.

Best
MuS

On Sun, Aug 18, 2024 at 12:53 PM Arka Prava Sarkar <
sarkar.arkaprava200 at gmail.com> wrote:

> 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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> .
>

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