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This is an important bug that exists in QMCPACK dating to at least mid-2015, likely earlier.
First noticed for strained phosphene and also reproduced in A-A stacked graphene, for some configuration…
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To start, a quote from Paolo Giannozzi:
> QA Engineer walks into a bar. Orders a beer. Orders 0 beers. Orders 999999999 beers. Orders a lizard. Orders -1 beers. Orders a sfdeljknesv.
For my rese…
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Hi all! Here's my tentative PR schedule for getting spin-orbit estimators and spin DMC into QMCPACK:
- [x] Establish an XML format for QMCPACK PP's with SO interactions. Have this format be parse…
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**Describe the bug**
When trying to use a 2x2x1 k-point grid with the graphene example in nexus I receive the following error during the qmcpack optimization:
```
Fatal Error. Aborting at Einsplin…
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Hi,
Quantum Espresso (QE) v6.5 is failing with segmentation fault in FFTW when QE is configured with --enable-parallel and --enable-openmp. Please check the exact details.
Steps to reproduce t…
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Dear All,
While running the executable "p2y" for generating input files for Yambo using output files of Quantum Espresso, I encountered this error:
p2y
____ ____ ___ .___ ___. …
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Nowadays, it's well known that tight-binding/density-functional theory (TB/DFT) are very import tools/methods in various research fields of Nano Materials Science. Till now, there are many mature TB/D…
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Dear Dr Jaron Krogel,
I wanted to simulate 2d ferromagnetic materials like Fe3GeTe2 using QMC. I have included starting_magnetization=0.5 in scf and in nscf section in Nexus input file. But…
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市場様
初めまして．現在，「動かして理解する第一原理電子計算状態」を読み進めており，その中で表題の操作に関してWarningとErrorが出たため，解決法をお教え願いたいと思い，連絡致しました．
AMCSDから入手・保管した4種の結晶構造ファイル：
1. alpha-クオーツ/0015462
2. beta-クオーツ/0018071
3. alpha-クリストバライト/000…
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いつもお世話になっております。cif2cellを使ったQuantumEspressoの入力書式への変換について行き詰まったため、こちらもご教授いただきたく連絡を差し上げました。
おかげさまで、p.49まではご著書通りに進めることができました。続いて、以下のコマンドを実行したところ、エラーが出てしまいました。
maezono@DESKTOP-KV9KL02:~/work/struct…