Band structure is calculated with the following setting file named, e.g., band.conf by:
ATOM_NAME = Si O
DIM = 2 2 3
BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0
The band structure is plotted by:
% phonopy -p band.conf
In either case, by setting the -s option, the plot is going to be saved in the PDF format. If you don’t need to plot DOS, the (partial) DOS is just calculated using the --dos option.
所以我觉得应该是你自己建的一个文件,命名为band.conf,里面写的内容还有参数设置参考教程的示范,就是这几行:
ATOM_NAME = Si O
DIM = 2 2 3
BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0
按照你的计算模型改动,然后保存。
1、进入SP简剪网站,点击音频在线转换,选择想要转换的音频文件。2、等待上传完成,选择好想要转换的格式后,点击开始处理。
3、等待处理好之后,就可以下载至本地。
欢迎分享,转载请注明来源:内存溢出
评论列表(0条)