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128followers http://www.quantum-espresso.org/ 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. Fortran581288 q-e_oldq-e_oldPublic ...
version("7.2", sha256="b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0")Footer © 2025 GitHub, Inc. Footer navigation Terms Privacy Security Status Docs Contact Manage cookies Do not share my personal information
Since 6.6 some awk black magic is used to parse the output of the HDF5 wrappers to get hdf5 libs (QEF/q-e@5fb1195#diff-66930cefe8d40faeb19acef21b7e1c13a81822c6e3adfb70496aef7ec1fb1865). This awk ma...
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 计算分为三个步骤:1. 优化晶格常数;2. 自洽计算;3. 能带计算。
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链接如下:github.com/pipidog/ONCV 和GitHub - cndaqiang/ONCVPSP_LDA: Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format 前者是GGA泛函(具体来说是PBE),后者是LDA泛函。 命名规则 3.3.1 and 4.0.1 表示ONCVPSP版本号.xx.in => the input file for ONCVPSP generation...
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment Assignees giovannipizzi Labels enhancement Projects None yet Milestone No milestone Development No branches or pull requests 4 participants Footer...
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment Reviewers ye-luo alalazo bellenlau tgorni Assignees No one assigned Labels conflicts update-package Projects None yet Milestone No milestone Development Successfully merging this pull request...
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