esta.phononBag.phonopy package
Contents
esta.phononBag.phonopy package#
Submodules#
esta.phononBag.phonopy.eigen_vector module#
- esta.phononBag.phonopy.eigen_vector.read_eigenvector(filename, lgamma=None)#
read eigen vectors along with freq and natoms for processing from the band.yaml file.
To get eigen vectors in the band.yaml file, use option: EIGENVECTORS = .TRUE. in band.conf file or in the command line
- Parameters
filename (str) – name of the filename, band.yaml
- Returns
freq (array of rank 2) – array of freqs of vibration modes of shape (nqpt,nband); nqpt is basically the qpt distance
eigenvectors (array of rank 4) – phonon eigen states at a given q point; here q point is the gamma point; in general it can be any other qpt of the BZ
- esta.phononBag.phonopy.eigen_vector.read_eigenvector_dat(filename, natoms)#
read eign_vector_gamma.dat file in a speedy manner
- esta.phononBag.phonopy.eigen_vector.read_freq_eigenvector_dat(filename, natoms)#
read freq_eign_vector_gamma.dat file in a speedy manner
esta.phononBag.phonopy.eigenvector module#
- esta.phononBag.phonopy.eigenvector.read_eigenvector(filename, lgamma=None)#
read eigen vectors along with freq and natoms for processing from the band.yaml file.
To get eigen vectors in the band.yaml file, use option: EIGENVECTORS = .TRUE. in band.conf file or in the command line
- Parameters
filename (str) – name of the filename, band.yaml
- Returns
freq (array of rank 2) – array of freqs of vibration modes of shape (nqpt,nband); nqpt is basically the qpt distance
eigenvectors (array of rank ??) – a ..
- esta.phononBag.phonopy.eigenvector.read_eigenvector_dat(filename, natoms)#
read eign_vector_gamma.dat file in a speedy manner
esta.phononBag.phonopy.get_phonon_disp_with_phdos module#
phonon dispersion and phonon density of state plot by reading band.yaml and phonon_dos.dat files for different systems
- esta.phononBag.phonopy.get_phonon_disp_with_phdos.plot_phonon_disp_with_phdos()#
esta.phononBag.phonopy.gruneisen module#
esta.phononBag.phonopy.phonon_dispersion module#
- esta.phononBag.phonopy.phonon_dispersion.read_phonon_disp(filename)#
read phonon dispersion data from band.yaml file
- Parameters
filename (str) – name of the filename, band.yaml
- Returns
distance (array) – array of qpt distances along high symmetry directions mentioned in the band.yaml file
freq (array of rank 2) – array of freqs of vibration modes of shape (nqpt,nband); nqpt is basically the qpt distance
esta.phononBag.phonopy.projected_phonon_dos module#
- esta.phononBag.phonopy.projected_phonon_dos.read_projected_phonon_dos(filename, atomBlocks=None)#
read the projected phonon dos into columns depending on the atomBlocks
- format of the data in projected_dos.dat file:
first column is freq in cm-1 or Thz, remaining colums are the pddos for individual atoms present in the unit cell
esta.phononBag.phonopy.read_force_constant module#
- esta.phononBag.phonopy.read_force_constant.read_force_constant_phonopy(filename)#
read force constant from the phonopy.yaml file created using the following command; phonopy –qe –cell ScPtO.scf2phon.in –include-fc -p band.conf | tee x.out
the band.conf contains the following lines: DIM = 1 1 1 PRIMITIVE_AXIS = AUTO BAND = 0. 0. 0. 0 0 0.1 BAND_POINTS=1 WRITEDM = .TRUE.
- ..note::
the force constant are extraced from the q=0 calculation done using phonopy with qe as the backend. Should work for all the non-zero qpts as well..not test yet!!
- Parameters
filename (str) – name of the filename, phonopy.yaml
- Returns
lattice (array) – cell vectors
symbol (list) – list of symbols
pos (array) – atomic positions
masses (array of scalars) – mass of atoms
force_constant (array) – force constant between pair of atoms