freq_line : if this variable is .TRUE., after the FREQUENCY keyword the code expects the number of frequency points and the starting and final frequencies. If .FALSE. the number of frequencies and a list of frequencies are given. The frequencies are complex numbers and are given with a real and an imaginary part (in Ry), without parenthesis. Default: .FALSE. delta_freq : When freq_line is .TRUE. instead of giving the last frequency of the line one can give the distance between two frequency points delta_freq as a complex number. The last point of the line is calculated using the number of frequencies nfs and the first frequency. When delta_freq is not zero the last frequency is not used and can be omitted. Default: complex, (0.0, 0.0). start_freq : Number of the initial frequency calculated in the job in the sequence of frequencies. Default: integer 1 last_freq : Number of the final frequency calculated in the job in the sequence of frequencies. Default: integer nfs (total number of frequencies) lfreq_ev : If .TRUE. the units of the frequencies are eV instead of the default Ry units. Default: logical .FALSE. linear_im_freq: This option is used only when freq_line=.TRUE. When linear_freq_im is .TRUE., the imaginary part of each frequency is calculated as eta * freq where eta is the imaginary part of the first frequency on the frequency line. Default: logical .FALSE. llanczos: When this flag is .TRUE. at finite frequencies a Lanczos algorithm is used to solve the linear system. Can be very fast but might require much more memory than the standard algorithm. Presently it is incompatible with images. Default: .FALSE. lanczos_steps: steps of the Lanczos chain. Default: interger 2000 lanczos_steps_ext: steps of the extrapolated Lanczos chain Default: integer 10000 lanczos_restart_steps: number of steps between saving of the Lanczos status. If 0 the status is saved only at the end of the run. Use recover=.TRUE. to resume an interrupted Lanczos chain or to increase the number of steps. Default: integer 0 extrapolation : extrapolation type. Presently only 'no' or 'average' are available. In the first case no extrapolation is applied, in the second the average of the beta and gamma is used. Default: character 'average' pseudo_hermitian : when .TRUE. a pseudo-hermitian algorithm is used to make the Lanczos steps. Should be twice faster than the default non hermitian algorithm. Default: .TRUE. only_spectrum : Computes only the spectrum assuming that the Lanczos chain coefficients are in a file. It gives error if the number of requested Lanczos steps is larger than those available on file. Default: logical .FALSE. lcg: When this flag is .TRUE. a global conjugate gradient algorithm is used to compute the dielectric constant and the phonon frequencies. It will not require mixing, but will use more memory than the standard algorithm (for insulators only). It is not available for the frequency dependent case. Default: .FALSE.
When a non zero wave-vector q is specified in the input of the phonon
code, the previous options produce the inverse of the dielectric
constant as a function of the frequency at the wave-vector q
(this option can be used both for insulators and metals).
Additional variables can be specified in the THERMO_PW input to control where the frequency dependent dielectric constant is written and plotted and how the work is divided among images:
flepsilon : beginning of the name of the file where the frequency dependent dielectric constant is written at finite q (the code adds the extensions _re and _im). Default: character(len=*) 'epsilon' flpsepsilon : name of the postscript file where the frequency dependent dielectric constant is plotted at finite q. Default: character(len=*) 'output_epsilon' floptical : beginning of the name of the file where the frequency dependent dielectric constant and the complex index of refraction are written (the code adds the extensions _xx, _yy, and _zz for the solids that need to distinguish the different directions). Default: character(len=*) 'optical' flpsoptical : name of the postscript file where the frequency dependent dielectric constant, the complex index of refraction and for cubic solid also the reflectivity and the absorption coefficient are plotted. Default: character(len=*) 'output_optical' omega_group : number of frequencies calculated together by each image. This variable is used only with images. Default: integer 1.
An example for this option can be found in example03,
example16, example17, example20, and
Number of tasks for this option: for a phonon calculation the number of parallelizable tasks of the phonon code (smaller but of the order of the number of q points times 3Nat
It is also possible to separate the self-consistent and the phonon calculation, by running first thermo_pw.x using what='scf' and then running, on the same directory, thermo_pw.x using what='scf_ph'. The same input can be used in the two calculations, only the thermo_control file need to be changed. The number or processors/pools/images can be changed in the same cases in which this is possible in Quantum ESPRESSO.
Using images in a phonon calculation with the master/slave approach has an overhead because each image must recalculate the initialization and the band structure at each task, or check if the bands are already on disk, calculated previously by the same image. On some systems with slow disks it could be faster to recalculate the bands instead of reading them from disk. It is also possible to use the image breaking suggested by the ph.x code that keeps, as much as possible, on the same image the tasks that require the same initialization without recomputing it. The input variables that control this part of the calculation are:
force_band_calculation : if .TRUE. the bands are never read from disk but recalculated when needed. Default: logical .FALSE. use_ph_images : if .TRUE. each image makes a set of tasks so as to minimize the number of band calculations and phonon initialization. Default: logical .FALSE. if nimage>1 .TRUE. nimage=1. sym_for_diago : When .TRUE. use symmetry to calculate the bands and the unperturbed wavefunctions instead of diagonalizing the Hamiltonian. Default: logical .FALSE.