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## Highest Priority
- [x] Write dynamics tutorial code (@ajjackson ?)
- [x] Format and expand dynamics tutorial ( @lucydot )
- [x] Update electronic structure tutorial (@pietrodelugas ?)
- [x] S…
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The "APIs" column currently documents which codes support standard programming interfaces like the QCSchema that are supported by multiple codes.
One could also use this column to record the presen…
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研究意义:
PVDF molecular chain 是一种一维有机压电材料。
## PVDF 链的能带
- Band of crystal([ref](http://digitalcommons.unl.edu/cgi/viewcontent.cgi?article=1089&context=physicsdowben)):
![screen shot 2016-02-23 at 15 31…
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```
box = pr.create.structure.bulk(name='Al', cubic=True).repeat(2)
template_job = pr.create_job(job_type=pr.job_type.Sphinx, job_name='template')
vac_0_struct = box.copy()
vac_0_struct.pop(vac…
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```python
from pyiron_atomistics import Project
pr = Project("TEST")
job = pr.create.job.Sphinx("test")
job.structure = pr.create.structure.bulk("Si")
job.input["VaspPot"] = False
job.run()
`…
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Is there any literature or rules of thumb concerning how to choose the cutoff length for metals or metallic materials?
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Hi,
I tried to install the PWDFT.jl code and wanted to run the simple example
Si_fcc/
julia run.jl
but it does not run out of the box.
It failed because of a static path
in
/home/sc…
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(originally by @fgeorgatos)
most of the content on this has been shamelessly copied^H^H^H^H^H^H borrowed from:
https://openwiki.uninett.no/metacenter:reference:noturcpe
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Hi Jacob and Toma,
We are having an issue concerning the use of an external charge density as an input file for abTEM simulations.
The DFT density (computed with VASP) was done on an orthogonalize…
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### Describe the bug
Directly using XTB-python interface the charge= parameter can be passed, but employing the same approach with ASE/XTB, charge doesn't get propagated
Ie, this works for charge…