[Wien] PDOS for several atoms of the same type

[Lyudmila Dobysheva]

13.04.2026 03:46, Francisco Garcia wrote:
> After relaxing the structure, I want to compute the Ce 4f and 5d PDOS 
> summed over all 32 Ce atoms. My understanding is that jatom=0 will 
> pick the total DOS over the specified column (see case.int 
> <http://case.int> below). However, I get the same plot for all 3 
> cases, which is wrong.
> CeO2
> -1.000 0.00250 1.200 0.003
> 3 G 0.003  #Don't have enough k-points for Tetra so I used Gaussian
> 0 1 tot # Global DOS for the entire system
> 0 7 d-total  # Total Ce 5d PDOS
> 0 13 f-total # Total Ce 4f PDOS

the key 0 in 4th line means total summation without separation to s,p,d
You are to make the lines in int:
64 G 0.003
1 7
2 7
...
32 7
1 13
2 13
...
32 13
SUM: 1 64                     # NUMBER OF SUMMATIONS, max-nr-of summands
1 2 3 ... 32 33 34 35 ... 64  # this sums all dos-cases from the input 
above

Although I am not sure if the program allows so many 64, if not do this 
with maximally allowed and then manually.

Best wishes
Lyudmila Dobysheva
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