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Fropho
来源: 作者: 发布时间:2010/6/18 9:32  点击数:3298 次 

官网:http://fropho.sourceforge.net/
 

fropho calculates phonon in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required as input information. Convenient tools for the VASP code are prepared. The development of fropho is going to be replaced by phonopy. phonopy has the interface to the VASP-DFPT force-constants.

Function:

  • Phonon band structure
  • Phonon DOS (Vibrational spectra)
  • Thermal properties
  • Mulliken notation assignment of vibration mode

Feature:

  • Crystal symmetry check (relying on spglib)
    • Reducing cost to calculate forces and improving accuracy.
    • Space group determination
    • Distortion cleaning of crystal structure.

Other:

  • Tools for handling VASP output to make input files are attached

 

Fropho 是一个使用 Fortran 语言编写用于实现晶体声子谱分析程序。它目前提供了VASP、Wien2K 的接口用来计算原子受力,通过分析原子受力得到力常数矩阵。从而根据力常数矩阵进行材料的声子谱及热性能分析。其主要功能有:

计算声子色散谱;

计算声子态密度,包括分立态密度;

声子热力学性质,包括自由能,热容量,焓。

接下来简要介绍程序的编译,通过一个简单的算例来介绍它的使用方法。

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