注册,授权后在下面网站下载最新版本FHI-aims https://fhi-aims.org/get-the-code-menu/downloadsfhi-aims.org/get-the-code-menu/downloads 2. 官方安装教程 一个是在上面链接中的manual手册,另一个是在gitlab wiki中。 https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/CMake%20Tutorial...
the string method and the climbing image technique implemented via the “chain-of-state” code ...
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale 来自 arXiv.org 喜欢 0 阅读量: 35 作者:V Blum,M Rossi,S Kokott,M Scheffler 摘要: FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities ...
The following code can be used interactively in anirbruby interpreter, or can be invoked in a ruby script. Example 1: Generate a primitive unit cell of Silicon¶↑ require'aims'includeAims# Define the lattice constantlattice_const=5.43# Define the basisa1=Atom.new(0,0,0,"Si")a2=Atom....
In the FHI-aims code we study different phases of AlAs crystalline structure and the ground state cohesive properties of the most stable structure of AlAs was computed within GGA and LDA of the density-functional theory. The results of computations shows that the ground state equilibrium ...