ModulesΒΆ

generate_submission

Module to prepare job submission scripts

band

Module to write input files for QE band calculations

freq_process

Module to process phonon frequency

check_json

Loading config.json file

checkfreq

Module to check if frequency is less than cutoff value

dos

Module to prepare QE DOS input files

lambda_in

Module to write lambda.in files for calculating superconducting properties

fitting_elph_smearing

This code extract data from lambda.out file and plot Tc vs sigma, fit Tc = exp(-A*sigma**(1/3) + B) to obtain the value of decay parameter "A".

phonband

Module to write input files to process phonon bandstructure

matdyn

Module to create input file to compute phonon dispersion at high-symmetry BZ path

projection_phband

Module to plot atom-projected phonon band dispersion

kmesh_nscf

Module to generate k-points

q2r

Creates input file for q2r.x

qe_axsf2cellpos

Converts .axsf file to cell positions

matdyn_dos

Module to create matdyn.x input files