How to plot the PDOS
Zhendong Guo
zhendon... at gmail.com
Wed Dec 10 09:59:55 UTC 2014
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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