Head First Quantum Espresso

Author: Yue-Wen FANG

Contact: fyuewen@gmail.com

Revision history: created in 27th, Jan. 2018, in Kyoto

The simple tutorial is actually my research notes of using Quantum Espresso.

1. Electron coupling calculations

1.1 Some forum discussions on epc

[Pw_forum] Electron-phonon coupling

negative values in the electron-phonon calculation.

ibrav7 doesn't show the structure of BaNi2As2 correctly

[Pw_forum] Interpretation of the electron phonon results.: this discussed the convergence trend of lambda

2. Basic electronic structures calculations

2.1 Official tutorials

HANDS-ON TUTORIAL ON THE QUANTUM-ESPRESSO PACKAGE by Guido Fratesi and Stefano Fabris in 2015:

• Density of states: DOS and PDOS

• Charge density and bonding charge

• STM image simulation

Points inside the Brillouin zone Notes by Andrea Dal Corso (SISSA - Trieste)

2.2 Github sources from Takeshi Nishimatsu

In Takeshi Nishimatsu's github (https://gist.github.com/t-nissie), he showd some examples. For example, Calculation of SnO2 with Quantum Espresso and Plot band structure and DOS of TiO2 anatase.

3. The preparation of input files for quantum espresso

Atomic mass can be found below:

http://chemistry.wikia.com/wiki/List_of_elements_by_atomic_mass

4. The phonons and thermoconductivity calculations

There is an aiida-quantumespresso presentation on QHA calculations: http://indico.ictp.it/event/7921/session/323/contribution/1273/material/0/0.pdf

You can also download it here. Thanks to M. Palumbo.

5. Install qe-6.2.1 in comet

./configure CC=icc CXX=icpc FC=ifort

make pwall

make ph

make epw