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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...
一、前言 最近有人问我能不能帮忙在服务器上装个Quantum Espresso (简称 QE)，并且要能使用slurm系统...
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 make -j 16 all ./bin/pw.x -V...
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...
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...
I have made a github repo with all of my Quantum Espresso scripts as well as my research automation scripts (heavily related to PROPhet). You can access it here: https://github.com/levilentz/scripts Most of the scripts are not documented, but I will expand the repo as I close out time...
VASP_TDM GitHub https://github.com/QijingZheng/VASP_TDM (2016). Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009). Article Google Scholar Perdew, J. P. & Zunger, A. Sel...
An error occurred while fetching lock information, please try again. NameLast commitLast update .. ZGEPWv5.9 7 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...