WebApr 11, 2024 · shengBTE计算热导率数值不对的可能原因. 1.采用的2阶力常数FORCE_CONSTANT中超胞内原子排序不是按照ucatom*sc_z*sc_y*sc_x排列;力常数文件与control文件中原胞内原子次序是否一致;. 3.使用QE利用phonopy计算得到的FORCE_CONSTANT文件中,单位需要转换,不能直接利用shengBTE计算 ... WebMay 23, 2024 · Conda environments are like cousins of Python’s virtual environments. Both serve to help manage dependencies and isolate projects, and they function in a similar way, with one key distinction: conda environments are language agnostic. That is, they support languages other than Python.
shengBTE计算热导率数值不对的可能原因 - CSDN博客
WebFeatures #. Calculate infrared (IR) intensities from phonopy or VASP calculations. Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation. Prepare peak tables including assigning modes to irreducible representations (phonopy interface). Output customisable simulated spectra with support … WebFORCE_SETS file is created from phonopy_disp.yaml, which is an output file when creating supercells with displacements, and vasprun.xml ’s, which are the VASP output files. phonopy_disp.yaml in the current directory is automatically read. The order of displacements written in phonopy_disp.yaml file has to correpond to that of vasprun.xml … chubb environmental liability policy wording
Python - Create Your Own Environment using Anaconda
WebApr 20, 2024 · vasp tutorial: 11.1 phonopy installation (via conda, with installation of Anaconda on Ubuntu) - YouTube AboutPressCopyrightContact … http://phonopy.github.io/phono3py/ Webphonopy-Linux版本安装包 Anaconda下载地址: 清华镜像源对国内用户来说下载会更快(选择适合自己的最新版本即可) phonopy下载地址: 选择最下面的 .tar.gz 包下载即可 2, 安装Anaconda: 将下载的准备文件上传到Linux系统 cd 到Anaconda文件的目录下,运行下列命令 sh [Anaconda文件名] 例如: sh Anaconda3-2024.10-Linux-x86_64.sh 没什么特殊要求的 … desford free church