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https://nrytiamo.github.io/post/test/
11
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For some structure VASP writes inconsistent POTCAR and POSCAR input, because the POSCAR is ordered alphabetically, but the POTCAR is not. I believe this is caused by #943, which removed ordering POTCA…
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Dear PYIRON Community,
I am facing a few issues in collecting the magnetic moments from the VASP simulations.
ERROR:
File "~/Apps/Test_Pyiron/lib/python3.11/site-packages/pyiron_atomistics/vas…
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@JNmpi suggested that there used to be a diff method for comparing INCAR files in pyiron. Apparently this no longer exists.
I will eventually get around to implementing this functionality. The only…
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The VASP manual states that if `LELF` is set to `True`, `NPAR` (and `NCORE`) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/ba…
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The option to enable automatic reruns of "soft" errors in VASP, which are easily resolved by restarting the run with cp CONTCAR->POSCAR. (e.g. ZBRENT errors, running out of ionic steps)
When runnin…
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In the the v3.23 release ASE has changed how the file-based calculators are interfaced. In general, that means there's less to do in `wfl` as users can provide an [ase configuration file](https://wiki…
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As described in DIP 158, the P2M flow involves redirecting a customer from the merchant site to their customer VASP for payment approval. Recap:
> The redirect URL is likely to be used in the Web R…
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I want to identify the symmetry operations that may be protecting the crossings. I am using VASP. When I run the command "irrep -isymsep=6 -plotbands -code=vasp -spinor -Ecut=350 -IBstart=40 -IBend=41…
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@yanxon
Didn't you encounter this issue? I
```python
>>> from mpi4py import MPI
>>> comm=MPI.COMM_WORLD
>>> rank=comm.Get_rank()
>>> os.system("mpirun -np 8 /local/vasp-5.4.4/bin/cms/vasp_st…