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### What new feature would you like to see?
The VASP MP runs store the emmet task doc, which is based on the raw data. However, to make it 1:1 compatible with MP, one generally has to apply post-hoc …
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### Details
Background:
1. In the (pre-released) v2.1 orbital from APNS project, the default `ecutwfc` for these NAOs have been updated from 100 Ry to 150 Ry (C) ,200Ry(O) and other larger numbers.…
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Dear elastool developers,
I tried to do example "Cu_highT" but I got the following error. I have not change anything in the elastool.in file except the path of POTCARs and vasp run command.
Traceb…
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Hi, thank you for developing such tool. When I wanted to parse the output, it was throwing out this error messages
This is my script to parse the output....
from doped.analysis import DefectsPa…
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Hello, may I please request the POTCAR information used in the VASP calculations? Thank you very much.
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When I use atomic_distribution in TDEP to get the MSD plot based on an AIMD calculation in vasp, I feel like it only reads the NSW in VASP INCAR file but not the actual time step. (like if I choose ti…
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### Describe the bug
While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues:
Upon setting the lattice constant to 1 in VASP, I rece…
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### Describe the bug
Hybrid functional HSE cannot give right bandgap of Si. The bandgap of Si is only 0.03eV using HSE functional, which is even smaller than the value calculated by PBE functional.…
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### Problem
```python
from emmet.core.tasks import TaskDoc
vasp_task_doc=TaskDoc.from_directory('.')
vasp_task_doc.model_dump()["structure_entry"]
```
The dumped model does not contain the "st…
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Dear developers,
I am wondering, instead of generating slabs from bulk, it is possible to provide a user-defined slab directly? For example, I would like to read a slab from Vasp POSCAR input?
T…
quanp updated
5 months ago