Re: plotting PDOS

[Marco]

Hello,

Check out the python scripts provided by Dr. Deskins on the following link:
http://wiki.wpi.edu/deskinsgroup/Density_of_States
get-smearing-pdos.py script

Regards,
Marco

On Thursday, May 8, 2014 8:26:08 PM UTC-4, mohamed khuili wrote:

Dear all cp2k users,

I have a question regarding plotting of PDOS obtained from CP2K. When plotting the data from files containing PDOS the plot looks very sharp. Is There a code to make spectra look nice, more naturally  and smooth ?

Thank you in advance,

Mohamed

[Marco]

Hello,

You need to have the other python script (pdos.py) in the working directory in which you are running the get-smearing-pdos.py script.
For example in Linux it would be something like:
mv pdos.txt pdos.py
mv get-smearing-pdos.txt get-smearing-pdos.py

python get-smearing-pdos.py ALPHA.pdos BETA.pdos  

Hopefully that works.

Regards,
Marco

On Friday, May 9, 2014 5:48:39 PM UTC-4, mohamed khuili wrote:

Thanks Marco for your reply,
I tried with this script, but I do not get the output file 'smeared.dat'. is that this script is available with all versions of cp2k? or I need to introduce something to the PDOS section
thank you very much

[mohamed khuili]

I quit the group by inattention, here is the original and the response of  plotting DOS by M.Marco

------------------------------
Mohamed:

Dear all cp2k users,

I have a question regarding plotting of PDOS obtained from CP2K. When plotting the data from files containing PDOS the plot looks very sharp. Is There a code to make spectra look nice, more naturally  and smooth ?

Thank you in advance,

Mohamed

-------------------------------

Hello,

Check out the python scripts provided by Dr. Deskins on the following link:
http://wiki.wpi.edu/deskinsgroup/Density_of_States
get-smearing-pdos.py script

Regards,
Marco

------------------------------

Thanks Marco for your reply,
I tried with this script, but I do not get the output file 'smeared.dat'. is that this script is available with all versions of cp2k? or I need to introduce something to the

PDOS section
thank you very much


---------------------------------

Hello,

You need to have the other python script (pdos.py) in the working directory in which you are running the get-smearing-pdos.py script.
For example in Linux it would be something like:
mv pdos.txt pdos.py
mv get-smearing-pdos.txt get-smearing-pdos.py

python get-smearing-pdos.py ALPHA.pdos BETA.pdos  

Hopefully that works.

Regards,
Marco

--------------------------
it works very well, thank you very much.

[Marco Olguin]

Hey Mohamed,

Sorry I didn't get back to you sooner-  a lot of things came up at once and things got really busy. I think that you need to add the NLUMO keyword to the PDOS section of your input file. Try something like the following and see if it works:

  &PRINT
    &PDOS
      COMPONENTS
      FILENAME ./PDOS_OUTPUT
      NLUMO 200
    &END PDOS
  &END PRINT

Regards,
Marco

On Tue, May 13, 2014 at 5:59 AM, mohamed khuili <khuili...@gmail.com> wrote:

I have a question regarding plotting of PDOS obtained from CP2K. When plotting the data from files containing PDOS the plot looks very sharp. Is There a code to make spectra look nice, more naturally  and smooth ?

Thank you in advance,

Mohamed

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[mohamed khuili]

Thank you very much Marco is a very interesting lesson. before your answer we spent two weeks in our research group searching the solution. grace to your help we got  that we want.
my gratitude and my most distinguished salutations
Mohamed