qepy

PwIn

yambopy provides a class PwIn() to create and edit input files for pw.x from the Quantum Espresso suite. This class works in a similar way as YamboIn() so you can start it either by reading a file from the hard drive or specifying the variables in a python script.

The input file for pw.x is split into different sections. you can access the variables for each section using .<section>['variable_name'].

Here is an example of how to create an input file for Silicon.

from qepy import PwIn

qe = PwIn()
qe.atoms = [['Si',[0.125,0.125,0.125]],
            ['Si',[-.125,-.125,-.125]]]
qe.atypes = {'Si': [28.086,"Si.pbe-mt_fhi.UPF"]}

qe.control['prefix'] = "'si'"
qe.control['wf_collect'] = '.true.'
qe.system['celldm(1)'] = 10.3
qe.system['ecutwfc'] = 60
qe.system['occupations'] = "'fixed'"
qe.system['nat'] = 2
qe.system['ntyp'] = 1
qe.system['ibrav'] = 2
qe.kpoints = [4, 4, 4]
qe.electrons['conv_thr'] = 1e-8

#print the output file in the terminal
print qe

#write the input file
qe.write('qe.in')

PhIn

yambopy provides a class PhIn() to write input files for ph.x from the Quantum Espresso suite.

from qepy import PhIn

ph = PhIn()
ph['nq1'],ph['nq2'],ph['nq3'] = [1,1,1]
ph['tr2_ph'] = 1e-12
ph['prefix'] = "'si'"
ph['epsil'] = ".false."
ph['trans'] = ".true."
ph['fildyn'] = "'si.dyn'"
ph['fildrho'] = "'si.drho'"
ph['ldisp'] = ".true."

print ph
ph.write('si.ph')

DynmatIn

yambopy provides a class DynmatIn() to write input files for dynmat.x from the Quantum Espresso suite.

from qepy import DynmatIn

md = DynmatIn()
md['asr'] = "'simple'"
md['fildyn'] = "'si.dyn1'"
md['filout'] = "'si.modes'"

#write the input file in the terminal
print md
md.write('si.dynmat'%folder)

Unfolding

The class Unfolding() is useful to unfold the electronic structure calculated in a supercell into the original primitive cell of the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in Phys. Rev. B 85, 085201 (2012).

There is an example adapted to hBN tutorial/bn-folding. Currently there are several additional options:

  • write to file: If True it prints in the file projection.dat the results of the unfolding.
  • spin: “none” or “spinor”.
  • band_min: To avoid the processing in core levels we can set the starting band for the unfolding.

The result of the unfolding in a 2x2 hBN supercell is shown below. Red dashed are the band structure of the 2x2 supercell. The red dots are the unfolded band states, on top of the primitive unit cell band structures (black solid lines).

_images/bn-unfolded.png