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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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Having access to the VASP installation on our cluster, and the potentials files, I just need a little more detailed instructions than are available [here](https://pyiron.readthedocs.io/en/latest/sourc…
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Is it possible to instead of loading the job using `pr.load()` to access the output of the job use [pyiron-hdf5-format](https://github.com/pyiron-dev/pyiron-hdf5-format) to access the job? The goal wo…
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Hi
In MBJ_LDA calculation,
In SCF calculation, do we have to use ismear = -5, or does it depends on the system?
I am using LDA POTCAR files, still, it is necessary to use GGA = CA in the INCAR file…
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Hello everyone!
I am trying to optimize a 2D layer with EMIM (EB_K=8.81). I used the WAVECAR and CONTCAR files from vacuum calculations, but it ended in an error.
I am using VASP 6.3 compiled …
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Hi,
I understand ASE is supposed to work with VASP. However, I am not able to figure out how to run VASP by editting the example files with quantum espresso. Could you upload a VASP example file?
…
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When reporting bugs/issues, please supply the following information. If this
is a feature request, please simply state the requested feature.
## System
* Custodian version: 2023.6.5
* Python v…
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### Describe the bug
When running ABACUS with input parameter `out_mat_hs=1`, it works normally. But if I set `out_mat_hs`=`True` or `true`, it will throw a termination as follows:
 in the local machine (Ubuntu 20.04) usin…