eminamitani / supportTools

several supporting tools for Quantum-espresso and EPW calculation

supportTools

several supporting tools for Quantum-espresso and EPW calculation

phononSplit.py

This script antomatically generate folders to run ph.x in several split job.

--scfFile: filename of scf calculation of pw.x --qmesh: mesh for 3 direction, total 3 number required --polar:need to calculate Born effective charge and dielectric constant --njobs:number of split jobs --nqs:number of irreduciable qpoints

these input parameters also can be read from file. The example of the input file is phononSplitInput.txt You need to add "@" when you want to read parameters from file. For example,

python phononSplit.py @phononSplitInput.txt

The number of irreducible qpoint is required, thus, I recommend to run test calclation just for Gamma point, and check this value from output file of ph.x, **dyn.0.

epwGather.py

This script gather the required information from the split phonon jobs generated by phononSplit.py. (Basically, for split job version of pp.py distributed in EPW package) To run appropreately,

outdir='./'

in scf and phonon run. In addition,

fildvscf='dvscf'

is required in phonon input.

hex-phononBand.py

This script calculate phonon band dispersion from spilt phonon jobs in hexagonal crystal system. By loading "gnuplot.plt" to gnuplot by

gnuplot <"gnuplot.plt"

you can get eps file of phonon band dispersion