Quantum ESPRESSO 120followers http://www.quantum-espresso.org/ Overview Repositories24 Projects Packages People3 More Popular repositoriesLoading q-eq-ePublic Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead....
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https://yyyu200.github.io/DFTbo DFTbookyyyu200.github.io/DFTbook/ QE实践详解 1. 计算半导体SiC的能带 2. 计算金属铜的功函数 3. 计算氮化硼的光学性质 4. 声子谱的计算 5. 杂化泛函和Wannier函数 6. 波函数投影 参考文献 QE实践详解 1. 计算半导体SiC的能带 ...
stephenmsachs changed the title quantum-espresso: Enable oneapi compiler quantum-espresso: Restrict oneapi compiler to supported versions Sep 24, 2024 Contributor Author stephenmsachs commented Sep 24, 2024 The PR title says enable oneapi compiler but your change shows disabling oneapi in certain ...
如何获取 Quantum Espresso QE是开源软件,下载链接可以参考:https://github.com/QEF/q-e/ 可以根据自己的需求下载对应的版本,本教程以QE-6.7为例,其他版本也可以参考该教程。 安装编译环境Intel oneAPI 具体可参考上期推送内容: 安装部署oneAPI,具体可以参考上期更新文章内容https://blog.csdn.net/u013206206/article...
MaX School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO-Day 1 Morning 3.或者 https://yyyu200.github.io/DFTbook/blogs/2019/12/01/InstallandLinux/ 1.打开网址:https://github.com/QEF/q-e/releases 选择最新版本, 2.点进去之后,选择上方wiki ...
使用Quantum Espresso先在automatic k point上做scf计算,然后做nscf计算,此时需要在nscf.in文件输入全部k点,具体流程在https://pranabdas.github.io/espresso/hands-on/wannier此时若没有在nscf.in文件指定对称性(ibrav=0)且QE未识别到对称性时,nscf实际采用多k点数量会变,从而导致后续的wannier90计算报错。
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite Fortran19GPL-2.0811UpdatedJul 1, 2024 qeschemaPublic Python12831UpdatedMay 29, 2024 q-ePublic Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e...