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When I use vise to generate the calculation file, the following information is prompted：
**You do not have the right POTCAR with functional pbe 54 and label ga d in your VASP_PSP_DIR**
Does the …
pfwan updated
3 years ago
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In the pull request #11 it was suggested to do:
```
archive_qe = archive.m_context.resolve_archive(f'../upload/archive/mainfile/{path}')
archive.system = archive_qe.run[0].system[0]
```
As a …
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**Summary**
Some of the autotest interstitial jobs raise this Error when performing `dpgen autotest make interstitial.json`, some don't.
```python
Traceback (most recent call last):
File "/o…
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Hi,
Thanks for making this code available. I can see there are different functionalities available but I want to ask if it is possible to obtain real-space eigenstates (wavefunctions) using this code…
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I want get the **T_c** of T-graphene by HamEPC, when I run `HamEPC --config EPC_input.yaml` an error has occurred:
```
Traceback (most recent call last):
File "/home/gengbin_32346034_stl_1…
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I have installed the latest version of PDielec on both Mac (Conda) and Linux (git) and regardless of using PDGui or preader, I get an error when using a VASP 6.x file (LEPSILON=True). I have also trie…
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I would like to start a discussion about how to handle the outputs in cases where the generated output files have very large size. To be more explicit, I am mainly referring to long MD simulations wit…
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### Name
Gregory Wolfe
### Email
gw2338@nyu.edu
### Dataset name
Defect GNN
### Authors
Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Brian…
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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: 2022.2.13
* Python …
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### Problem description
In **openbabel** Only one format is showing other `formats` are missing
![Screenshot_20230813-201216](https://github.com/termux/termux-packages/assets/104101867/847fb8d9-6…