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...
/
input file containing the dynamical matrix
'matdyn'
calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
q = (0,0,0)
mass for each atom type
amass is read from file [fildyn]
'no'
Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
no Acoustic Sum Rules imposed (default)
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the dynamical matrix)
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
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).
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).
If .true. lines and rows corresponding to atoms that are not displaced
are set to 0. This can be used for ph.x calculations with nat_todo set
in ph.x, to remove the interaction between the diplaced and fixed parts of the system.
.false.
indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
3
if .true. then calculate Gamma-point mode contributions to
dielectric permittivity tensor
.false.
if .true. then calculate Gamma-point mode effective plasma
frequencies, automatically triggers [lperm] = .true.
.false.
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)
'dynmat.out'
output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)
' '
as above, in a format suitable for molden
'dynmat.mold'
as above, in axsf format suitable for xcrysden
'dynmat.axsf'
set to .true. to activate two-dimensional treatment of LO-TO splitting.
'.false.'
The number of double-delta smearing values used in an electron-phonon
coupling calculation.
The spacing of double-delta smearing values used in an electron-phonon
coupling calculation.