plotting PDOS

[mohamed khuili]

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

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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

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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

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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.



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