HPC

Quantum Espresso and EPW using the GNU compiler (Courtesy of Junfeng Qiao) 

First load the following modules 

Then you have to manually edit the make.inc file and add the " -D__FFTW" flag:

Then you can compile with

Abinit 9.6.2 with the GNU compiler and NETCDF-IO + aggressive optimisation

First load the following modules 

Using the following lumi_gnu.ac file:

Then issue:

Abinit will then complain that libxc is missing, then go inside the created fallback and compile the fallback. Once this is done, update the lumi_gnu.ac file and re-issue:

Abinit 9.8.2

Using the following lumi_gnu.ac file:

Then issue:

Abinit will then complain that some libraries are missing, then go inside the created fallback and compile the fallback. Once this is done, update the lumi_gnu.ac file (change the XXX and uncomment) and re-issue:

Abinit 9.8.2

First load the following modules 

Using the following zenobe.ac file:

Then issue:

Abinit will then complain some libraries are missing

Abipy

You can find configuration script for Zenobe here:  https://abinit.github.io/abipy/workflows/manager_examples.html#zenobe

Abinit v9.8.4 (Courtesy of W. Chen and T. van Waas)

Then to run, one can use:

Abinit v9.8.3

First load the following modules: 

Then do:

Then create a "lucia.ac9" file in the build folder with the following lines:

Finally, configure and compile: 

Abipy

Quantum Espresso v7.2  (Courtesy of W. Chen and T. van Waas)

Go into the QE folder which should be unpacked somewhere in your $HOME or $PROJECTS_HOME, then execute:

A job execution – executed somewhere within your $SCRATCH should look like this:

Quantum Espresso v 6.5

First load the following modules 

Quantum Espresso 7.1 

First load the following modules 

 Then go inside the QE folder and issue: 

phono3py

Create a virtual environment at the end of the install. Logout and in again to be in the environment. 

Install the code https://phonopy.github.io/phono3py/install.html

How to run phono3py with QE

Look at the example for Si there https://github.com/phonopy/phono3py/tree/master/example/Si-QE

This will create all the supercell files. Then create a "header" file for QE that you will aggregate Then run all the calculation, for example using the following submission script

Then create the force file with phono3py:

Finally, compute the thermal conductivity and converge the fine grids (i.e. increase the 10 10 10 grid below):

What to do if your calculation uses too much IO

You should use the local scratch on each node (this implies running on 1 node maximum). 

You can use a script similar to this:

Abinit 9.6.2 (Courtesy of Matthieu J Verstraete) 

First load the following modules: 

Using the following discover.ac file:

Then issue:

QE 7.2 - Intel compilation IFX and openmpi (Courtesy of T. van Waas and V. Kolev) 

Go inside qe/:

QE 7.1 with openmpi and OpenMP support using cmake (Courtesy of V. Kolev) 

Load the following modules: 

QE 7.1 with nv & openmpi 

Note: This works but might not be the fastest. 

First load the following modules: 

Go inside qe/:

Then you need to modify manually the following line in the make.inc file: 

QE

Sometime it is useful to allow for argument mismatch in make.inc

• Any publications or communications (talk/poster) should be sent to the WEL Research Institute before submission (3 weeks before) for approbation. 
• A copy of each paper should be sent to the WEL Research Institute before publication date.  
• A Wel-T stickers must be placed in the office where research paid on the project are conducted (Office and CISM computers), provided by the WEL Research Institute. 
• For the 31 of January a progress report should be submitted to the WEL Research Institute.
• For the 15 of November at the end of the 4 years, a final activity report should be submitted to WEL and FNRS.
•  3 meetings per year with the valorisation committee.