Next:
Introduction
Up:
fropho: Phonon analyzer for
Previous:
fropho: Phonon analyzer for
Contents
Introduction
How to use fropho
Tutorial
Create supercells
Analyze forces
Tips
Install
Unit system
fropho setting tags
ATOM_NAME
BAND
CUTOFF_RADIUS
DIAG
EIGENVECTORS
FIND_SYMMETRY
FORCE_CONSTANTS
IPRINT
LO_TO
LO_TO_DAMPING
LSUPER
MASS
MATDIM
MAXQ
MP
MP_REDUCE
MP_SHIFT
MSYM
ND
NDIM
NPOINTS
OPTION
PM
PRIMITIVE
PRIMITIVE_AXIS
QF, QI
QPOINTS
SYMPREC
T_FACTOR
TRANSLATION
Files
fropho setting file (INPHON)
BAND
BORN
DISP
EIGENVECTORS
FORCES
FORCE_CONSTANTS
POSCAR
QPOINTS
SPOSCAR
UPOSCAR
frophorun.yaml
syminfo.yaml
Helper tools
cleanCrystal.rb
equivalentAtoms.rb
freq2gnuplot.rb
mkDisp.rb
mkForces.rb
mode2anime.rb
reducePhonon.rb
yaml2band.rb
yaml2dos.rb
yaml2forceconstant.rb
yaml2property.rb
Other tools by contributers
Inside fropho
Matrix representation of linear equation
Generation of force constants
Global matrix representation
Dynamical matrix
Phonon DOS
Thermodynamic properties
Non-analytical term of force constant
Relation between eigenvector and atomic displacements
Code
Coordinate system
Symmetry operation rule
Memory consumption and execution time
Solve smaller force constant matrices
Procedure
Bibliography
togo 2009-02-12