# Superconducting magnesium diboride

Warning

The following example aims at providing physically meaningful results. Calculations can therefore take a significant amount of time. For quick calculations, look at the `EPW/tests/`

folder.

## Running EPW to calculate the anisotropic superconducting gap of MgB_{2}

This example is based on the papers Phys. Rev. B 87, 024505 (2013) and arXiv:1604.03525, which you should check for the physical interpretation of the results and a description of the main equations used in this tutorial.

The MgB_{2} example is located inside the `EPW/examples/mgb2/`

directory. Within this directory you will find three subdirectories: `pp/`

contains the Mg and B pseudopotentials; `phonon/`

contains the input files needed for calculating the phonon dispersions of MgB_{2}; `epw/`

contains the input files to run `epw.x`

on MgB_{2} .

Once `epw.x`

has been compiled, we are ready to run the example.

## Calculating phonons

The phonon code of QE requires a ground-state self-consistent calculation:

```
../../../../bin/pw.x < scf.in >& scf.out &
```

The electronic bandstructure of MgB_{2} is shown in Figure 1 below.

We will now proceed with a sequential run. Let us compute the phonon frequencies and eigenmodes using `ph.x`

:

```
../../../../bin/ph.x < ph.in >& ph.out &
```

This will provide us with the files containing the dynamical matrices and the variations of the self-consistent potentials at 28 irreducibles **q**-points. We now need to copy the `.dyn`

and `.dvscf`

files, as well as the `_ph0/diam.phsave`

folder, inside the `save/`

folder. These files contain all the information that EPW needs from Quantum Espresso.

EPW expect these files to be labelled according to the number of the irreducible **q**-point in the list. In order to label the files correctly you can use the python script `pp.py`

. If you decide to proceed this way, just issue the statement:

```
python pp.py
```

from within the `phonon/`

folder. The script will ask you the prefix used for the QE calculations as well as the number of irreducible **q**-points computed. The script will rename all the required files and place them in the folded `save/`

. At this point we are done with QE and can move to the `epw`

folder.

The phonon dispersion relations of MgB_{2} are shown in Figure 1 below.

## Running EPW

We first have to perform one scf and one nscf calculation. To do this, we go inside the `epw`

directory and issue:

```
../../../../bin/pw.x < scf.in >& scf.out
```

```
../../../../bin/pw.x < nscf.in >& nscf.out
```

You can then launch the EPW calculation:

```
../../../bin/epw.x < epw.in >& epw.out
```

The calculation of superconducting properties is triggered by the flag `eliashberg = .true.`

and will be accompanied by significant I/O. In the following we describe the various output files, and we will use `XX`

to indicate the temperature at which the anisotropic gap equations are solved. Please note that the figures shown below have been generated using denser Brillouion zone grids than those indicated in the example input files.

`MgB2.a2f`

This file contains the Eliashberg spectral function as a function of frequency \(\omega\) (meV), calculated using various smearing parameters (see Figure 2 below).

`MgB2.a2f_iso`

This file contains the Eliashberg spectral function as a function of frequency \(\omega\) (meV) . The second column is the Eliashberg spectral function corresponding to the first smearing value in

`MgB2.a2f`

. The remaining columns in`MgB2.a2f_iso`

(3 x number of atoms) contain the mode-resolved Eliashberg spectral function (there is no specific information on which modes correspond to which atomic species).

`MgB2.phdos`

This file contains the total phonon density of states as a function of frequency \(\omega\) (meV) calculated using various smearing parameters. The smearing values are the same as in

`MgB2.a2f`

.

`MgB2.phdos_proj`

This file contains the phonon density of states as a function of frequency \(\omega\) (meV). The second column is the total phonon density of states corresponding to the first smearing value in

`MgB2.phdos`

. The remaining columns in`MgB2.phdos_proj`

(3 x number of atoms) contain the mode-resolved phonon density of states (there is no specific information on which modes correspond to which atomic species).

`MgB2.imag_aniso_XX`

This file contains 5 columns: the frequency along the imaginary-axis \(\omega\) (eV), the Kohn-Sham eigenvalue \(E_{n{\bf k}}\) for band \(n\) and wavevector \({\bf k}\) relative to the Fermi energy (eV), the quasiparticle renormalization \(Z_{n{\bf k}}\), the superconducting gap \(\Delta_{n{\bf k}}\) (eV), and the quasiparticle renormalization \(Z_{n{\bf k}}\) in the normal state. The gap is shown in the top panel of Figure 3 below.

`MgB2.pade_aniso_XX`

This file contains similar information as in

`MgB2.imag_aniso_XX`

, but the superconducting gap is along the real axis and is obtained via Pade approximants. This file is written if`iverbosity=2`

in the input file, and the result is shown in the lower panel of Figure 3 below.

`MgB2.imag_aniso_gap0_XX`

This file contains the distribution of the anisotropic superconducting gap \(\Delta_{n{\bf k}}(\omega=0)\) (eV) on the Fermi surface, as obtained from the imaginary-axis calculation.

`MgB2.pade_aniso_gap0_XX`

This file contains similar information as in

`MgB2.imag_aniso_gap0_XX`

, but in this case the gap is calculated on the real axis using Padé approximants. This is shown in Figure 4 below.

`MgB2.qdos_XX`

This file contains the quasiparticle density of states in the superconducting state, relative to the DOS in the normal state, \(N_{\rm S}(\omega)/N_{\rm N}(\omega)\) as a function of frequency \(\omega\) (eV). This is shown in Figure 5 below.

`MgB2.imag_aniso_gap_FS_XX`

This file contains the superconducting gap on the Fermi surface. The first three columns contain the 3 Cartesian coordinates of each

**k**-point, the 4th column is the band index within the chosen energy window, the 5th column is the energy difference with respect to the Fermi level. Only states within 0.2 eV of the Fermi energy are considered. The 6th column is the superconducting gap in eV. A 3D rendering of superconducting gap on top of the Fermi surface sheets is shown in Figure 6 below.

`MgB2.imag_aniso_gap_XX_YY.cube`

This file contains the same information as

`MgB2.imag_aniso_gap_FS_XX`

, in a format compatible with VESTA. This is suitable for mapping the gap on the Fermi surface. Here`YY`

represents the band number within the chosen energy window during the EPW calculation.

`MgB2.lambda_aniso`

This file contains 4 columns: KS eigenvalue \(E_{nk}\) relative to the Fermi level (eV), \(\lambda_{n{\bf k}}\), the wavevector \({\bf k}\), and the band index \(n\).

`MgB2.lambda_k_pairs`

This file contains the normalized distribution of the anisotropic electron-phonon coupling strength \(\lambda_{n{\bf k}}\) on the Fermi surface. This quantity is shown for example in Fig. 5b of Phys. Rev. B 87, 024505 (2013).

`MgB2.lambda_pairs`

This file contains the normalized distribution of the anisotropic electron-phonon coupling strength \(\lambda_{n{\bf k},n'{\bf k}'}\) on the Fermi surface.

`MgB2.fe_XX`

This file contains the free energy in the superconducting state.

`MgB2.lambda_FS`

This file contains \(\lambda_{n{\bf k}}\) on the Fermi surface. The first three columns represent Cartesian coordinates of the

**k**-point, the 4th column is the band index within the specified energy window, the 5th column is the energy relative to the Fermi level. Only states within 0.2 eV of the Fermi energy are considered. The 6th column is \(\lambda_{n{\bf k}}\).

`MgB2.lambda_YY.cube`

This file contains the same information as

`MgB2.lambda_FS`

but can be read by VESTA for direct visualization. Note that`YY`

is the band index within the specified energy window.

## Note for expert users

If you wish to reproduce Figure 6 above (showing the map of the superconducting gap on the Fermi surface) you can use two python scripts from the following tar file

The following video explains how to use the scripts in conjunction with VESTA to obtain Figure 6.

This video tutorial can also be found here.