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Band unfolding for supercells with additional atoms
Date: 2016/07/28 00:41
Name: Nikolai Zaitsev   <>

Dear Developers,

Band unfolding is very useful tool for analysis of the band structure of surfaces with adsorbates. But, the supercell additionally contains atoms of the adsorbate, which were absent in the primitive reference cell, and it is unclear how to map extra atoms in supercell on to the reference cell.
If I naively add extra atoms (10,11,12,13) into the block
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 2
11 2
12 2
13 2

and map them onto nonexistent atom 2 in the reference cell, I get the following message:

Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell!
Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself!

How to handle with the mapping in such situations?

Thanks in advance

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Re: Band unfolding for supercells with additional atoms ( No.1 )
Date: 2016/07/28 10:22
Name: Chi-Cheng Lee  <>

Dear Nikolai,

I think what you did is actually the right way.
However, you need to distinguish the difference between
10 2
11 2
12 2
13 2
10 2
11 3
12 4
13 5.
If your adsorbate is repeated in the reference cell,
labeling them as 2 should be fine. The size of reference cell
might be wrong so that it contains two 2 atoms.
In the case your adsorbate is not considered as 2 atoms
repeated in some reference cells, you should label them
as 2, 3, 4, and 5.

Hope this helps.
Re: Band unfolding for supercells with additional atoms ( No.2 )
Date: 2016/07/28 21:26
Name: Nikolai Zaitsev  <>

Dear Chi-Cheng,

Many thanks for you explanation. Due to your prompt I have obtained unfolding band structure for the substrate-adsorbate system.

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