plotting PDOS

mohamed khuili khuili... at gmail.com
Tue May 13 10:30:45 UTC 2014


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.



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140513/36d624c0/attachment.htm>


More information about the CP2K-user mailing list