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- [ ] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
I use `Conda`, not `virtualenv`.…
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Dear Sir
I am trying to calculate the diffusivity of Li ions on a Li metal surface from the VASP AIMD output files (XDATCAR, vasprun.xml) by using the pymatgen. I have used the following code:
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I read [here](https://github.com/pyiron/pyiron_atomistics/pull/448) the POSCAR file will be written in direct coordinates when the selective dynamic is on. What if the problem does not have sth to do …
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Hello, thank u for the great software. I am a beginner in this code. I have a query about how to check structure stability by calculating and then plotting convex hull and formation energy of my selec…
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### Summary
Support [T F] flag in vasp/abacus
### Detailed Description
When converting between VASP and Abacus formats, the markers that indicate whether atoms are fixed (T/F) are lost, and the con…
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**Summary**
The free energy calculated by VASP and stored in a pyiron HDF5 file is not consistent when the D3 (VDW) correction is enabled.
**pyiron Version and Platform**
- Python Version: 3.…
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**Issue**
I tried to run FINETUNA with VASP 6.3.0 to relax H*CO on Pt(111) using the provided ASE example template (no 1). 10 steps are performed with the MLP and then a DFT calculation is trigger…
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### Bug summary
When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be a bug? please…
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Another case I found when browsing the VASP entries in our Oasis with failed parsing.
I have actually no idea what this is (this specific character looks like unicode control code for line feed) a…
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I just tried to use MLFF with VASP 6.4.1 and VASP interactive gets stuck at the update of coordinates, which was still working with VASP 6.4.0. I copy my energy lines from OUTCAR here, in the hope tha…