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
.