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.
|
|
|
|