freqmin_input : minimum frequency for phonon dos plot.
Default: real determined from phonon frequencies
freqmax_input : maximum frequency for phonon dos plot.
Default: real determined from phonon frequencies
deltafreq : frequency interval for phonon dos plot.
Default: real 1 cm^{-1}
ndos_input : number of frequency points in the dos plot.
Default: determined from previous data
nq1_d, nq2_d, nq3_d : thick mesh for phonon dos calculation.
Default: integer 192, 192, 192
phdos_sigma : the smearing used for phonon dos calculation
(in cm^-1).
Default: real 2. cm^-1
idebye : if 1, 2, or 3 the code computes the Debye
temperature as a function of temperature from
the free energy, the vibrational energy, or the
heat capacity respectively.
Default: integer 0
after_disp : if .TRUE. the dynamical matrices are supposed
to be already available in files in the current
directory. This option is needed to restart when
the outdir directory has been erased and ph.x
cannot be run without redoing the scf calculation.
The exact restart point depends on the files
already available on the current directory.
Default: logical .FALSE.
fildyn : the name of the dynamical matrix file, as
would be specified in the input of ph. To be used
when after_disp is .TRUE..
Default: character ' '
zasr : type of acoustic sum rule applied to the ifc.
Default: character(len=*) 'Simple'
ltherm_dos : if .TRUE. the thermal properties are calculated
from the phonon dos.
Default: logical .TRUE.
ltherm_freq : if .TRUE. the thermal properties are calculated
from the direct integration using the phonon
frequencies.
Default: logical .TRUE.
lgruneisen_gen: If .TRUE. phonons are computed only in a reduced set of
geometries and first (and second) derivatives of the
free energy with respect to crystal parameters are
evaluated by finite differences.
Default: .FALSE.
ggrun_recipe: the degree of the polynomial used to fit the free energy
for the general Gruneisen theory
1 linear polynomial (requires 2 nvar + 1 phonons)
2 quadratic polynomial (requires 3^nvar phonons)
3 quadratic polynomial (requires nvar (nvar+3) /2 +1
phonons)
For energy the polynomial degree is 2 or 4
controlled by the lquartic variable.
Default: 2
icenter_grun The reference geometry to compute phonons. The 3**nvar,
nvar*(nvar+3)/2+1 or the 2 * nvar + 1 geometries are
calculated starting from this.
The user must check that this point is not on the border
of the grid.
Default: Integer, the point of coordinates (ngeo(i)+1)/2
in each direction (transformed into an integer).
flfrc : file where the interatomic force constants are
written.
Default: character(len=*) 'output_frc.dat.g1'
flfrq : file where matdyn writes the interpolated
frequencies.
Default: character(len=*) 'output_frq.dat.g1'
flvec : file where the eigenvectors of the dynamical
matrix are written.
Default: character(len=*) 'matdyn.modes'
fldosfrq : file where the frequencies used to calculate
the phonon density of states are saved.
Default: character(len=*) 'save_frequencies.dat'
fldos : file where the phonon dos is written.
Default: character(len=*) 'output_dos.dat.g1'
fltherm : file where the harmonic thermodynamic
quantities are written.
Default: character(len=*) 'output_therm.dat.g1'
flpsdisp : postscript file of the phonon dispersions.
Default: character(len=*) 'output_disp'
flpsdos : postscript file of the phonon dos.
Default: character(len=*) 'output_dos'
flpstherm : postscript file of the harmonic thermodynamic
quantities.
Default: character(len=*) 'output_therm'
This option requires ldisp=.TRUE. in the phonon input.
An example for this option can be found in example04.
Number of tasks for this option: number of parallelizable tasks of the
phonon code (smaller but of the order of number of q points times
3Nat