1. 下载Quantum Espresso https://github.com/QEF/q-e/releasesgithub.com/QEF/q-e/releases 2. 将安装包复制到ubuntu虚拟机中,然后解压 tar -xvf qe-6.8-ReleasePack.tgz 3. 进入qe-6.8目录,配置安装相关环境变量 cd qe-6.8/ # 默认都是用intel的编译器 ./configure CC=icc F77=ifort CXX=icpc F9...
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./configure ##./configure后面可以加诸如--disable-parallel的指令，具体解释看Quantum ESPRESSO tutorial...
QUANTUM-Espresso是很流行的第一性原理计算程序，但现今没有很好的配套建模可视化软件。pwgui+XCrysDen是QE...
wget https://www.quantum-espresso.org/rdm-download/488/v7-3-1/935d58c2fb7100b4112f85c60036fdd7/qe-7.3.1-ReleasePack.tar.gz tar xvf qe-7.3.1-ReleasePackbis.tar.gz mv qe-7.3.1 ../qe && cd ../qe ./configure --enable-parallel --enable-openmp ...
把wsweight.f90第55行的eps改成1.0d-5,然后重新编译phmake ph解决,参考https://lists.quantum-espresso.org/pipermail/users/2017-November/039776.html 大概是q点权重加和的问题,代码里是这么注释的,但是看不懂。 ! - if a point is inside the Wigner-Seitz cell: weight=1 ! - if a point is outside...
703775c7 NameLast commitLast update .. ZGEPWv5.9 4 months ago binDebug in pp.py when the name contains 3 years ago docEPW Version 5.8 1 year ago examples(1) Niko's update of the cumulant module (2) Bug fix in eliashberg_read_aniso_iaxis ...
Quantum Espresson(以下简称 QE)是一款基于平面波函数的开源第一性原理计算框架,其免费、易安装使用等优点受到了广大第一性原理计算研究人员的喜爱。QE 不仅支持 CPU 的并行高性能计算,还支持 GPU 计算。这看起来有点像是计算机专业里的深度学习框架,有完整的计算加速支持。另外,QE 与 VASP 的使用习惯类似度比较高...
In general, algorithms like Karnaugh map71, ESPRESSO72 can be used to get compact set of Boolean min-terms. A circuit \({{{\mathcal{C}}}_{| \theta | }\) has been shown in Fig. 5. Fig. 5: Circuit \({{{\mathcal{C}}}_{| \theta | }\). The circuit when \({{{\mathcal...