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I had to change `charge 0.d0` to `charge 0.0` to make the FHI-aims parser work. The log tells me that the parser doesn't know how to convert string `0.d0` to float.
`0.d0`, `1.d-15`, etc are valid …
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Dear editor,
I just wonder how to use these codes in VASP to simulate STM or nc-AFM images, thank you very much.
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Dear all,
Could you please write your comments here to decide about answering Dario's comment?
Here is the comment:
"I suggest you to include here at lest a simple example illustrating the efficie…
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### Your Name
Siyu
### Andrew ID
siyugao
### Where it Happened
Job ID: 256160 to 256755
Job started on f014 at Thu Oct 20 10:13:36 EDT 2022
### What Happened?
I have submitted 4500 jobs last w…
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### Describe the bug
I use HSE to calculate a layer pervoskite, SCF ends successfully and a correct bandgap can be obtained from 'running_scf.log'
 Poetry version.
- [x] I have searched the [issues](https://github.com/python-poetry/poetry/issues) of this re…
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When I have been doing single FHI-aims calculations across multiple nodes (AIMS requires a lot of memory), I've been specifying resources in the `remoteinfo.json` like this:
```
"resources": { "n" …
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While trying to do relaxed scans with PPSTM, I found that generating the LJ forcefield with `python generateLJFF.py -i INPUT_FILE.xyz -f npy` seems to be broken at the moment in the main branch, as th…
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FHI-aims is licensed software that needs to be installed on Young as a reserved application only accessible to a maximum of 5 members of the above research group.
UCL has seen a copy of their lice…