• Installation
• Example 1: Quantum Espresso + Wannier90
• Example 2: Quantum Espresso + Yambo GW + Wannier90
• Example 3: MoS₂ model for 7x7x1
• Example 4: MoS₂ model for 15x15x1 and using 3 orbitals
• Example 5: MoS₂ model for 15x15x1 and using 11 orbitals

Load modules:

module load oneapi/oneapi-2023.1.0/mpi/mpi-2021.9.0

module load openblas/openblas-0.3.25-oneapi-2023.1.0

module load oneapi/oneapi-2023.1.0/mkl/mkl-2023.1.0

Copy configure file for Intel compiler:

cp ./config/make.inc.ifort ./make.inc

Check the directory for MKL library:

module show oneapi/oneapi-2023.1.0/mkl/mkl-2023.1.0

Edit make.inc file:

F90 = mpif90
MPIF90=mpif90
LIBDIR = /apps/oneapi/oneapi-2023.1.0/mkl/2023.1.0/lib/intel64

Compile the program:

make

Copy executables into bin directory:

cp *.x ~/bin

Check that the required software is installed:

gfortran --version
mpicc --version
cmake --version

brew install gcc open-mpi openblas cmake

mkdir Software

cd Software

cd wannier90

mkdir build

cd build

cmake ..

make

Check the installed wannier90 executable:

wannier90.x --version

Wannier90: 3.1.0