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### Code snippet
_No response_
### What happened?
In the following block of code, if VASP updates the number of bands automatically and it's > 2x the number of electrons, Custodian will kill …
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@yanxon
Check out my latest updates on pyxtal.
I just changed it a bit.
If you want to do optimization, use the following,
```python
from pyxtal.interface.vasp import optimize
strucs, energ…
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Hi all,
After discussion with @mkhorton and @utf, we are planning to add a GW workflow based on VASP. Please let us know if you think this is a good thing to do.
Also, we want to ensure our effo…
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Dear atomate2 Development Team,
I try to revise the `maker` attribute of a job after it has been created according to the documentation [here](https://materialsproject.github.io/atomate2/user/codes…
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Hello,
I am trying to use the socket mode to run vaspinteractive calculator,
Here is my input python script:
```
import sys
from ase.optimize import BFGS
from ase.io.trajectory import Trajec…
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Dear CASM developers,
CASM seems can detect the time taken for relaxation loop, and if it beyond a certain threshold, CASM will think VASP is frozen and kill the job?
Anything I can do with it?
…
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This occurred in the energies example in [Part 4 of Tutorial 14](https://fairmat-nfdi.github.io/fairmat-tutorial-14-computational-plugins/schema_plugins/), with the relevant code from the [schema solu…
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### Summary
Running aimd (vasp) in the init step of DP-GEN gives an error with the message IndexError: list index out of range.
### DP-GEN Version
dpgen:0.12.0
### Platform, Python Version, etc
_…
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Dear, Shankar,
I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are sligh…
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@utf , I saw this updated wiki page of VASP recently: https://www.vasp.at/wiki/index.php/LORBIT
It might be interesting to keep this in mind for future changes. LORBIT=14 seems to be recommended no…
JaGeo updated
11 months ago