How to use fropho

To calculate phonon, three steps and force calculations are required. fropho helps the three steps, preparation of required displaced crystal structures, normal mode analysis, and post-processing to know the various properties.

The first step is to make supercells to measure forces on all each atom. In each supercell, an atom is displaced by small finite amount to the direction. The introduced displacements must be linearly independent each other. Symmetry information of the crystal enables to reduce number of the displacements. The second is analyzing obtained forces to know phonon eigenvalues and eigenvectors. The third is post-processing of eigenvalues and eigenvectors to know various phonon induced properties.

In this chapter, the information which users should know is introduced. In Sec. 2.1, the tutorial with concrete usage is described. In Sec. 2.4, the setting tags are shown. In Sec. 2.5, the input and output files are explained. In Sec. 2.6, the helper tools to treat results conveniently are introduced.


togo 2009-02-12
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