Next: 4.12 what='scf_elastic_constants'
Up: 4 Input variables
Previous: 4.10 what='scf_ph'
Contents
With this option the code makes a self-consistent calculation followed by
a phonon dispersion calculation at a fixed geometry. The geometry is given in the
input of pw.x. The dynamical matrices are used to calculate
the interatomic force constants. Using these interatomic force constants
the code calculates the dynamical matrices and hence
the phonon frequencies along a path in the Brillouin zone and on
a much thicker mesh of q points. The path can be generated automatically
or given in input as in a band structure calculation
(see above what='scf_bands'). The uniform mesh of q points
is specified in thermo_control. The code uses the phonon
frequencies calculated on the thick mesh of q points to get
the phonon density of states using a smearing approach. The density of
states is used to calculate the harmonic thermodynamic properties:
vibrational energy, vibrational free energy, vibrational entropy, and
constant strain heat capacity.
The same thermodynamic quantities are calculated also by direct
integration over the Brillouin zone and compared in the plots.
When with_eigen=.TRUE. the atomic B-factors are
calculated as a function of temperature by the generalized vibrational
density of states or by a direct integration over
the Brillouin zone.
Note that presently no interpolation formula is used at low temperatures
so thermo_pw can not be used to obtain thermodynamic
properties at very low temperatures.
The plotted numerical values of the extensive quantities refer to an
Avogadro number of unit
cells. If you need them per mole you have to divide by the number
of formula units in a unit cell.
The input variables that control this option are:
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
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.
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, where Nat is the number of atoms in the unit cell).
Next: 4.12 what='scf_elastic_constants'
Up: 4 Input variables
Previous: 4.10 what='scf_ph'
Contents
espresso
2020-12-17