How to plot the PDOS

zhj... at gmail.com zhj... at gmail.com
Tue May 30 15:09:52 CEST 2017


Hi, 
I have two files that can obtain the data to plot dos. You can execute like 
this:
[user]#  *python get-smearing-pdos.py  pdos_file-k1-1.pdos*

This will generate a 'smeared.txt' file and you can use this file to plot 
dos.
You can change the value ' *ww=0.09 *' in *python get-smearing-pdos.py* to 
obtain an appropriate data.



在 2014年12月10日星期三 UTC+8下午5:59:55,Zhendong Guo写道:
>
> Dear everyone
>   I am trying to plot the PDOS of k-Al2O3
> The data I obtained is like this:
> # Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) =     
> 0.228779 a.u.
> #     MO Eigenvalue [a.u.]      Occupation                 s               
>  py                pz                px               d-2               d-1 
>                d0               d+1               d+2
>        1         -0.489755        2.000000        0.39864421       
>  0.00163451        0.00326415        0.00061696        0.00012282       
>  0.00063476        0.00034816        0.00025051        0.00004675
>        2         -0.473240        2.000000        0.40112298       
>  0.00723859        0.01714149        0.00081273        0.00010593       
>  0.00015517        0.00103264        0.00002880        0.00016156
>        3         -0.465338        2.000000        0.43898799       
>  0.00262348        0.00229986        0.01454316        0.00032186       
>  0.00058974        0.00054649        0.00054823        0.00068624
>        4         -0.465285        2.000000        0.43909059       
>  0.00259368        0.00226564        0.01450073        0.00032261       
>  0.00058742        0.00054645        0.00054664        0.00068993
>        5         -0.454790        2.000000        0.46843306       
>  0.01670187        0.00153007        0.00185108        0.00016259       
>  0.00062377        0.00057248        0.00037747        0.00115138
>        6         -0.453047        2.000000        0.45968147       
>  0.00496059        0.01042395        0.00918352        0.00071160       
>  0.00032444        0.00037362        0.00092499        0.00046849
> ...
> ...
> So Could you let me know How can I use this data to plot the PDOS for the 
> 2s of Oxygen ?
> If you have the script to do this, Could you send me one copy?
> Best regards.
> zhendong
>
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