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. 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