[Quantum ESPRESSO] How to Install QE in Ubuntu

Quantum ESPRESSO is a well-known open-source program for Density Functional Theory (DFT) calculation. Since recently, I thought I had to study DFT, so I would like to organize the contents I studied little by little on a blog. Before that, I summarize how to install Quantum ESPRESSO below.

 

How to install Quantum Espresso in the Linux 

There are three ways to install Quantum Espresso in Ubuntu; 

  (1) Download Quantum espresso from the Ubuntu repository: $sudo apt-get install quantum-espresso 
  (2) Download Quantum espresso from anaconda : $ conda install -c conda-forge qe 
  (3) Download Quantum espresso from the official website (www.quantum-espresso.org/) 

 

	QE Version (for 2021/04/20)	Pros/Cons
Ubuntu Repository (20.04)	- focal: 6.4 [1] - groovy: 6.5 - hirsute: 6.7	Pros: Easy installation  Cons: Detailed options such as compilation could not be set by yourself, which you could need.
Anaconda	- 6.7 [2]
Official Website	- 6.7	Pro: being able to set detailed options for users   Cons:

[1] packages.ubuntu.com/search?keywords=quantum-espresso  
[2] anaconda.org/conda-forge/qe  

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1. Using Quantum-Espresso from the Ubuntu repository 

If you already have used Ubuntu in Linux, by downloading the QE from the Ubuntu repository, the Quantum espresso could be easily installed with simple and few commends. 

Precondition: Ubuntu Os (Ubuntu version > 16.04)

 

(1) update ubuntu repository 

$ sudo apt-get update 

 

(2) Install QE 

$ sudo apt-get install quantum-espresso

※ Note: execute programs such as pw.x are located in /usr/bin 

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2. Using Quantum-Espresso from the Anaconda 

In another way, from anaconda, you can also easily install the quantum espresso with simple commands. For now, the version of the quantum espresso is identical to that on the official website. 
※ Note: I am not sure, but I think the quantum espresso installed from Anaconda and Ubuntu repository uses gFortran and OpenMP.  Thus, if you have intel Fortran, I think you should do specific compilations for your purpose by installing the quantum espresso in the official website. 

 

(1) Update conda 

conda update --all

 

(2) Install QE 

conda install -c conda-forge qe

Note: The execute programs are located in the "bin" directory in the anaconda directory. 

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3. Download QE from the official websites

precondition: following programs should be installed before installation of QE 
- gfortran (or iFortran if it is possible) 
- python 
- mpi 
- 

 

(1) Download the Quantum espresso program from the official website
  - official website: https://www.quantum-espresso.org/  
  - download website (github): https://github.com/QEF/q-e/releases 

$wget https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz

 

(2) unzip downloaded files in the directory you want 

$ tar -zxvf qe-6.7-ReleasePack.tgz

 

 

 

Reference 
[3] www.youtube.com/watch?v=Yj6QoBemycE&list=PLUhYFZgYOn8ejBZZqyK4LsjERNd7KtC8R&index=5