pwtools.pwscf.read_dynmat

pwtools.pwscf.read_dynmat(path='.', natoms=None, filename='dynmat.out', axsf='dynmat.axsf')[source]

Read dynmat.x output.

freqs are parsed from filename and vecs from axsf. qpoints is alawys Gamma, i.e. [0,0,0].

Output format is the same as in read_dyn().

Parameters:

  • path (str) – path where output files are

  • natoms (int) –

  • filename (str) – Text output from dynmat.x, where the frequencies are printed, relative to path.

  • axsf (str) – AXSF file (filxsf in input) with mode vectors as forces.

Returns:

  • qpoints, freqs, vecs

  • qpoints (1d array (3,)) – The qpoint, which is Gamma, i.e. [0,0,0]

  • freqs (1d array, (nmodes,) where nmodes = 3*natoms) – 3*natoms phonon frequencies in [cm^-1] at the q-point.

  • vecs (3d real array (nmodes, natoms, 3)) – Real parts (???) if the eigenvectors of the dynamical matrix for the q-point.

Notes

We assume the output to be generated with dynmat.x < dynmat.in > dynmat.out.