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Hi for the third time today,
(Slightly long issue since the purpose is discussion, see **TL;DR** at the bottom)
I recently moved back to a Quantum ESPRESSO (QE) dominant workflow after using VAS…
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お世話になります。
第一原理計算高速チュートリアル(https://cometscome.github.io/DFT/build/Fast/fast/)のご説明内容を元にNaClの構造最適化を実施してみましたが、opt = LBFGS(ucf)の所で以下のようなエラー発生しました。実施フォルダーをCからDに変更したりしてみましたが、改善できませんでした。対処方法等をご教授頂けないでしょうか。
…
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Hi Banduppy developer,
I am trying to unfold the band structure where SC is orthorhombic (OUC) and PC is a hexagonal cell, but this is not working. Can I do this unfolding? It would be a great help i…
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Quantum Espresso appears to have left GitHub and forced download behind an "authentication wall" made for humans
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### Feature details
Creating a Hamiltonian and performing VQE calculations starting from a DFT calculation using the [Quantum ESPRESSO package](https://www.quantum-espresso.org/). This would also i…
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Hi!
Thanks for sharing your knowledge of quantum espresso! Would you consider expanding the series to add one more episode addressing the issue of imposing magnetic order in systems with spin-orbi…
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Current numpy easyblock is a child of fortranpythonpackage and this one wants to run "python setup.py build" to build it. Newer numpy comes without setup.py and seems to be using meson build system. T…
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Could you please add quantum espresso support to this project?
Regards,
HY
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### What would you like to report?
This issue was raised from this discussion: https://github.com/Quantum-Accelerators/quacc/discussions/2491
The code to reproduce this issue:
```
from jobflow_r…
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### Steps to reproduce the issue
```console
$ spack install quantum-espresso%gcc@8.1.0
Then in bld output I hit in fft_scalar.f90
#error No fft_scalar backend selected!
```
### Informa…