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<input_description distribution="Quantum Espresso" package="PWscf" program="dynmat.x" >
   <toc>
   </toc>
   <intro>
<b>Purpose of dynmat.x:</b>

- 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


<b>Structure of the input data:</b>
========================================================================

<b>&amp;INPUT</b>
   ...specs of namelist variables...
<b>/</b>
   </intro>
   <namelist name="INPUT" >
      <var name="fildyn" type="CHARACTER" >
         <info>
input file containing the dynamical matrix
         </info>
         <default> &apos;matdyn&apos;
         </default>
      </var>
      <dimension name="q" start="1" end="3" type="REAL" >
         <info>
calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
         </info>
         <default> q = (0,0,0)
         </default>
      </dimension>
      <dimension name="amass" start="1" end="ntyp" type="REAL" >
         <info>
mass for each atom type
         </info>
         <default> amass is read from file <ref>fildyn</ref>
         </default>
      </dimension>
      <var name="asr" type="CHARACTER" >
         <default> &apos;no&apos;
         </default>
         <options>
            <info>
Indicates the type of Acoustic Sum Rule imposed.

Allowed values:
            </info>
            <opt val="'no'" >
no Acoustic Sum Rules imposed <b>(default)</b>
            </opt>
            <opt val="'simple'" >
previous implementation of the asr used
(3 translational asr imposed by correction of
 the diagonal elements of the dynamical matrix)
            </opt>
            <opt val="'crystal'" >
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
            </opt>
            <opt val="'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).
            </opt>
            <opt val="'zero-dim'" >
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
            </opt>
            <info>
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 <b>&apos;no&apos;</b> a simple correction
on the effective charges is performed (same as in the
previous implementation).
            </info>
         </options>
      </var>
      <var name="axis" type="INTEGER" >
         <info>
indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
         </info>
         <default> 3
         </default>
      </var>
      <var name="lperm" type="LOGICAL" >
         <info>
if .true. then calculate Gamma-point mode contributions to
dielectric permittivity tensor
         </info>
         <default> .false.
         </default>
      </var>
      <var name="lplasma" type="LOGICAL" >
         <info>
if .true. then calculate Gamma-point mode effective plasma
frequencies, automatically triggers <ref>lperm</ref> = .true.
         </info>
         <default> .false.
         </default>
      </var>
      <var name="filout" type="CHARACTER" >
         <info>
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)
         </info>
         <default> &apos;dynmat.out&apos;
         </default>
      </var>
      <var name="fileig" type="CHARACTER" >
         <info>
output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="filmol" type="CHARACTER" >
         <info>
as above, in a format suitable for molden
         </info>
         <default> &apos;dynmat.mold&apos;
         </default>
      </var>
      <var name="filxsf" type="CHARACTER" >
         <info>
as above, in axsf format suitable for xcrysden
         </info>
         <default> &apos;dynmat.axsf&apos;
         </default>
      </var>
      <var name="loto_2d" type="LOGICAL" >
         <info>
set to .true. to activate two-dimensional treatment of LO-TO splitting.
         </info>
         <default> &apos;.false.&apos;
         </default>
      </var>
      <var name="el_ph_nsig" type="INTEGER" >
         <info>
The number of double-delta smearing values used in an electron-phonon
coupling calculation.
         </info>
      </var>
      <var name="el_ph_sigma" type="REAL" >
         <info>
The spacing of double-delta smearing values used in an electron-phonon
coupling calculation.
         </info>
      </var>
   </namelist>
</input_description>
