Vasp raman

Posted by XiLock on June 23, 2020

vasp没有自带的模块计算raman谱,如果想用vasp计算拉曼谱则可以通过脚本:

  1. Phonopy-Spectroscopy(https://github.com/JMSkelton/Phonopy-Spectroscopy)+Phonopy+Phono3py: 一个Python包能和各种第一性原理计算程序连用
  2. vasp_raman.py: https://github.com/raman-sc/VASP#opennewwindow

参考资料:

  1. Q:如何计算晶体的拉曼光谱?
  2. Q:VASP+phonopy计算Raman谱


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