TABLE OF CONTENTS
INTRODUCTION
&INPUT
fildyn  q  amass  asr  axis  lperm  lplasma  filout  fileig  filmol  filxsf
INTRODUCTION
Purpose of dynmat.x:
 reads a dynamical matrix file produced by the phonon code
 adds the nonanalytical part (if Z* and epsilon are read from
file), applies the chosen Acoustic Sum Rule (if q=0)
 diagonalise the dynamical matrix
 calculates IR and Raman cross sections (if Z* and Raman
tensors are read from file, respectively)
 writes the results to files, both for inspection and for
plotting
Structure of the input data:
========================================================================
&INPUT
...specs of namelist variables...
/
Namelist: &INPUT

fildyn 
CHARACTER 
Default: 
'matdyn'

input file containing the dynamical matrix

q(i), i=1,3 
REAL 
Default: 
q = (0,0,0)

calculate LO modes (add nonanalytic terms) along the direction q (Cartesian axis)

amass(i), i=1,ntyp 
REAL 
Default: 
amass is read from file fildyn

mass for each atom type

asr 
CHARACTER 
Default: 
'no'

Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
 'no' :
no Acoustic Sum Rules imposed (default)
 'simple' :
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the dynamical matrix)
 'crystal' :
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
 'onedim' :
3 translational asr + 1 rotational asr imposed
by optimized correction of the dyn. mat. (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the Cartesian axis).
 'zerodim' :
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.). In
these cases the supplementary asr are canceled during
the orthonormalization procedure (see below).
Finally, in all cases except 'no' a simple correction
on the effective charges is performed (same as in the
previous implementation).

axis 
INTEGER 
Default: 
3

indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)

lperm 
LOGICAL 
Default: 
.false.

if .true. then calculate Gammapoint mode contributions to
dielectric permittivity tensor

lplasma 
LOGICAL 
Default: 
.false.

if .true. then calculate Gammapoint mode effective plasma
frequencies, automatically triggers lperm = .true.

filout 
CHARACTER 
Default: 
'dynmat.out'

output file containing phonon frequencies and normalized
phonon displacements (i.e. eigenvectors divided by the
square root of the mass and then normalized; they are
not orthogonal)

fileig 
CHARACTER 
Default: 
' '

output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)

filmol 
CHARACTER 
Default: 
'dynmat.mold'

as above, in a format suitable for molden

filxsf 
CHARACTER 
Default: 
'dynmat.axsf'

as above, in axsf format suitable for xcrysden



