Electron Phonon Coupling

Here we show step-by-step how to use Quantum Espresso to calculate phonons and electron-phonon matrix-elements on a regular q-grid, with the final aim to allow Yambo to read these databases and calculate the temperature-dependent correction to the electronic states. This tutorial is quite complicated, take your time to follow all the steps

Calculations will be divided in different folders:

• pseudo the pseudo potential folder
• scf for the self-consistent calculation
• nscf for the non-self-consistent calcaultion with a larger number of bands
• phonons for the calculation of dynamical matrices on a given q-grid
• dvscf for the calculation of electron-phonon matrix elements

In this tutorial we will show how to calculate electron-phonon induced corrections to the bands and optical properties of 2D hexagonal boron nitride. All input file are availabe in the following tgz file: hBN.epc.tgz

1. In scf we run a standard scf calculation choosing the k grid and setting force_symmorphic=.true. An ${PREFIX}.save folder will be automatically created.

2. In the main directory I copy the previously created ${PREFIX}.save directory and I run a dVscf calculation, meaning a phonon calculation setting the flag electron_phonon = ‘dvscf’, and a q grid equivalent to the k grid you used before, for example

&inputph
              tr2_ph = 1e-16
              prefix = '6HSiC'
            fildvscf = '6HSiC-dvscf'
              fildyn = '6HSiC.dyn'
     electron_phonon = 'dvscf',
               epsil = .true.
               trans = .true.
               ldisp = .true.
           verbosity = 'high'
         nq1=10, nq2 =10, nq3=2
/

3. In nscf folder I run an nscf calculation, setting the number of bands nbnd equal to the desired band number, force_symmorphic=.true. and the same q grid as before. A ${PREFIX}.save folder will be automatically created.

4. In the main directory I copy and then overwrite the previous ${PREFIX}.save directory with the new one. Now I run an elph calculation setting electron_phonon = ‘yambo’, and the q grid.

&inputph
    fildvscf = '6HSiC-dvscf'
    fildyn = '6HSiC.dyn'
           verbosity = 'high'
               epsil = .true.
               ldisp = .true.
              tr2_ph = 1e-16
              prefix = '6HSiC'
     electron_phonon = 'yambo',
               trans = .false.
         nq1=10, nq2 =10, nq3=2
/