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Solve smaller force constant
Contents
Procedure
fropho procedure is described here briefly.
Subsections
Parse input file
Parse POSCAR
Get symmetry representations of an input structure
Build supercell
Get symmetry representations of the supercell
Search independent atoms and displacements
Write DISP and SPOSCAR
Rebuild unit cell from specified primitive axis
Create map between unit cell atoms and supercell atoms
Parse FORCES file
Get site-point symmetry representations
Calculate force constants
Expand force constants to dependent atoms
Make Q-points list
Prepare non-analytical terms for LO-TO splitting
Solve dynamical matrices
togo 2009-02-12