[CP2K-user] Different smearing output with cp2k_pdos.py and get-smearing-pdos.py

ig...@gmail.com igla... at gmail.com
Wed Sep 30 14:52:14 UTC 2020

Dear CP2K users

 I would like to smear my DOS using gaussians profiles. In the webpage 


 there are two scripts suggested for that: get-smearing-pdos.py from WPI 
and cp2k_pdos.py by Tiziano/Marcella. 

 I tried both scripts on my pdos output (attached at link below). 

> python cp2k_pdos.py --output tiziano FE2-ALPHA_k1-1.pdos 

>get-smearing-pdos.pyFE2-ALPHA_k1-1.pdos FE2-BETA_k1-1.pdos

I see that the normalization of the curves is different between the two 
codes but what worries me is the position of the peaks. In Tiziano script, 
I see a double peak at  ~-5eV -3 eV that I do not see using the other one.

I tried to change the sigma parameter used in cp2k_pdos.py  to match the 
profiles with no success

Moreover, both codes shift the level by the fermi energy (i.e., Fermi level 
at 0 eV). The Fermi level is reported in the first line of the pdos file 
and the Fermi level is different for ALPHA and BETA channels. Which is the 
one used for the shift?

I attach at the following link the PDOS file:


Thank you very much for any possible help


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200930/8ef5bbcd/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: DOS.pdf
Type: application/pdf
Size: 17878 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200930/8ef5bbcd/attachment.pdf>

More information about the CP2K-user mailing list