[CP2K-user] [CP2K:20580] fluctuations in DOS calculations

Arka Prava Sarkar sarkar.arkaprava200 at gmail.com
Mon Aug 19 10:09:43 UTC 2024
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Hi Muhammed,
I am attaching one of the PDOS file that I am using here. The file has
density columns as s, px, py, pz, d-2, d-1, etc. Now, suppose I want to
plot the d orbital only for this file. d orbital will have the columns d-2
to d+2. I am trying to implement the code developed by Tiziano (link:
https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py).
In this code, I need to make changes in the "DENSITY_COLUMN". However, it
is taking only one value. For multiple columns, how to change the code?
Thanks.

On Mon, 19 Aug 2024 at 14:42, Muhammad Saleh <captainmozak at gmail.com> wrote:

> 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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>>>>> .
>>>>>
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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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> .
>


-- 

*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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