auto_kappa.alamode.pes module

auto_kappa.alamode.pes.calculate_evec(prim, kpoint, outdir='./evec', fcsxml=None, command=None, vasp_xml=None, file_anphon='evec.in', nac=0, dim=3)

Calculate eiven vector at the given kpoint

auto_kappa.alamode.pes.calculate_pes(primitive, kpoint, outdir='./pes', fcsxml='FC2xml', command={'anphon': 'anphon', 'mpirun': 'mpirun', 'nprocs': 2}, nac=0, vasp_xml=None)

Calculate potential energy surface

auto_kappa.alamode.pes.get_representative_kpoint(log_band=None, log_dos=None, log_commensurate=None, negative_freq=None, epsilon=None)

Get representative kpoint. If negative frequencies cannot be found, return Gamma point as a representative kpoint.

auto_kappa.alamode.pes.get_representative_kpoint_with_negative_freq(log_band=None, log_dos=None, log_commensurate=None, epsilon=1e-05, negative_freq=-0.001)

Get representative negative eigen mode. 1. If w < 0 exist at k = 0, return k = 0. 2. If w < 0 exist at commensurate points, return the corresponding kpoint. 3. If w < 0 is found only in DOS, return the corresponding kpoint.

Returns:

• string – “band” : kpoint on phonon dispersion “commensurate”: kpoint of the commensurate points “dos” : kpoint on k-mesh for DOS

• array – kpoint for a negative frequency

auto_kappa.alamode.pes.get_symmetry_points_for_kpoint(kpoint, filename=None, tol=1e-05)

Search the given kpoint in the log-file of band (band.log) and return symmetry points which the given kpoint is between.