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Hello Mr.
When I downloaded the script I found that the POSCAR atoms were superimposed, as shown in Figure 1.
![image](https://user-images.githubusercontent.com/72925148/158761744-968765c9-d962-4ef3…
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Dear Mr. Deskins;
I am trying to use the BDM method to model polarons, it seems very cumbersome to choose the neighbor atom using P4VASP, so I'd like to ask if it is possible to let ASE choose the ne…
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The BDM-polaron-vasp.py uses Tabs and spaces together, which could cause issues,
![Snipaste_2021-12-25_02-42-35](https://user-images.githubusercontent.com/62006565/147369138-0b1a9c6c-dc7d-401c-926…
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This was a request by Stepan/Mona some time ago. It should be relatively simple to implement.
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Hi! Thanks for developing this code and including all the input and output files from the test systems -- that's super helpful!
I have a question about including the cost of a spin flip. In the Fe…
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Dear Sir,
Thanks for your sharing for the simulations of hot carrier cooling. These days, I am trying to reproducing the figure 2 and 3 and 4, I encounter two problems.
1) when I run cells in "Pol…
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**Describe what is missing**
Stars! would show the next level's results in green, and subsequent results in other colors. Nova only shows the next level's results.
**Screenshots**
N/A
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The traits for Phasers are showing the Traits for Polaron weapons (Intense and Piercing) instead of the Phaser's Versatile 2
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We currently have two:
- [ENVO:02500007](http://purl.obolibrary.org/obo/ENVO_02500007) ! ecosystem level photosynthesis
- [ENVO:02500008](http://purl.obolibrary.org/obo/ENVO_02500008) ! ecosystem leve…
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### Details
Following the reference (DOI:10.1063/1674-0068/cjcp2108136, see Fig. Procedure_DFT_plus_U_with_excess_electron), I'm trying to perform a scf calculation on a super-cell TiO2 (containing t…