[CP2K-user] PDOS - plotting

Hepsibahpriyadarshini C heps... at srmist.edu.in
Fri May 29 08:52:07 UTC 2020


I am actually trying to obtain PDOS for Ag2O  Can somebody please explain
1) Is it possible to obtain the PDOS for the stoichiometric structure i.e 
Ag4O2 ?? Because when I started the PDOS-energy type calculations for 6 
atoms the total energy that I observed was positive (which shouldn't be) 
whereas when I tried for 3 atoms i.e (Ag,O,Ag) and gave multiple unit cell 
2x2x2 I obtained a negative value..
2) How to plot using the smeared.dat file
3) How to obtain a combined plot containing Ag and O



Regards
C. Hepsibah
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