| 
TABLE OF CONTENTS
   
   
   INTRODUCTION &INPUT 
fildyn | q | amass | asr | axis | lperm | lplasma | filout | fileig | filmol | filxsf | loto_2d | el_ph_nsig | el_ph_sigma
 
INTRODUCTION
Purpose of dynmat.x:
- reads a dynamical matrix file produced by the phonon code
- adds the non-analytical 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 non-analytic 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)
             
'one-dim' :
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).
             
'zero-dim' :
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 Gamma-point mode contributions to
dielectric permittivity tensor
         
 |  
| lplasma | LOGICAL |  
| Default: | .false. |  | 
if .true. then calculate Gamma-point 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
         
 |  
| loto_2d | LOGICAL |  
| Default: | '.false.' |  | 
set to .true. to activate two-dimensional treatment of LO-TO splitting.
         
 |  
| el_ph_nsig | INTEGER |  | 
The number of double-delta smearing values used in an electron-phonon
coupling calculation.
         
 |  
| el_ph_sigma | REAL |  | 
The spacing of double-delta smearing values used in an electron-phonon
coupling calculation.
         
 |  | 
 |  |