[CP2K-user] [CP2K:20147] Re: PDOS in cp2k

[Muhammad Rafiq]

when i smeared the pdos i get one file which is smeared.dat and having two 
columns, what should i do?
what is the exact method of smearing with these two python script?



On Tuesday, January 16, 2018 at 1:15:50 PM UTC+8 Rizwan Nabi wrote:

> Dear All,
>
> I have got PDOS files from cp2k run and all the atoms are having 
> individual PDOS files and after smearing using scripts *(*pdos.py and 
> get-smearing-pdos.py) by Juan Garcia, smeared PDOS are obtained 
> individually. Now my question is that how can i get total PDOS (one PDOS 
> file showing all the atoms together as well as ALPHA + BETA together)  
> instead getting individually for each atom. Is there any way to do it? I am 
> attaching snapshot of the obtained PDOS files. It looks like something is 
> wrong, as it is not showing both ALPHA and BETA together. Please help me in 
> this regard.
>

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