Download and Install

To install EPW-6.1.0

1. Download version 6.1 of EPW. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/epw/q-e/-/archive/EPW-6.1/q-e-EPW-6.1.tar.gz

  1. Unpack and configure Quantum ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-EPW-6.1.tar.gz && cd q-e-EPW-6.1 && ./configure

  1. Compile EPW. This will also compile pw.x, ph.x, and wannier90.x:

make epw

  1. The executable will be available in q-e-EPW-6.1/bin/epw.x or q-e-EPW-6.1/EPW/bin/epw.x.

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

6. To compile EPW with NVIDIA GPU support, configure Quantum ESPRESSO using the CUDA options. For example, when using the NVIDIA HPC SDK with CUDA 13.1 on an NVIDIA H100 GPU with compute capability 9.0, one can use:

./configure --enable-openmp --with-cuda=$NVHPC_ROOT/cuda/13.1 --with-cuda-runtime=13.1 --with-cuda-cc=90 CC=$NVHPC_ROOT/comm_libs/mpi/bin/mpicc MPIF90=$NVHPC_ROOT/comm_libs/mpi/bin/mpif90 BLAS_LIBS=$NVHPC_ROOT/compilers/lib/libblas.a LAPACK_LIBS=$NVHPC_ROOT/compilers/lib/liblapack.a

Then compile EPW using:

make -j4 epw

Here, --with-cuda specifies the path to the CUDA installation, --with-cuda-runtime specifies the CUDA runtime version, and --with-cuda-cc specifies the GPU compute capability without the decimal point. For example, compute capability 9.0 should be given as 90.

7. EPW can also be compiled with NVIDIA GPU support using CMake. For example:

mkdir build && cd build

cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 -DBLAS_LIBRARIES=$NVHPC_ROOT/compilers/lib/libblas.a -DLAPACK_LIBRARIES=$NVHPC_ROOT/compilers/lib/liblapack.a -DQE_ENABLE_CUDA=ON ..

make -j4 pw pp ph epw

8. Experimental Intel GPU support is also available using recent versions of the Intel oneAPI HPC toolkit. For example, one can configure EPW with Intel GPU support using:

./configure CC=mpiicx FC=mpiifx DFLAGS="-D__DFTI -D__MPI -D__MPI_MODULE -D__SCALAPACK -D__ONEMKL" FCFLAGS="-fiopenmp -fopenmp-targets=spir64 -fpp" LDFLAGS="-fiopenmp -fopenmp-targets=spir64 -fsycl" BLAS_LIBS="" LAPACK_LIBS="" SCALAPACK_LIBS="-lmkl_sycl_blas -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lsycl -lpthread -lm -ldl" --enable-openmp

Then compile EPW using:

make -j4 epw

9. For GPU calculations, a common practice is to use one MPI rank per GPU. For example, on a node with four GPUs, one can run EPW using four MPI ranks:

mpirun -np 4 epw.x -ni 2 -nk 2 -in epw.in > epw.out

The exact GPU binding depends on the machine, MPI implementation, and job scheduler. Users should consult the documentation of their computing system to ensure that each MPI rank is bound to the correct GPU.

  1. To run EPW with two-level MPI parallelization, use:

mpirun -np <nprocs> epw.x -nk <npool> -ni <nimage> -in epw2.in > epw2.out

It should be noted that nprocs = npool x nimage.

Here, npool controls the pool parallelization, which distributes electronic k-points, and nimage controls the image parallelization, which distributes phonon q-points.

For the coarse-grid calculation, the maximum useful number of images is equal to the number of irreducible q-points generated in the preceding DFPT calculation with ph.x. This number can be determined by checking the number of dynamical matrix files created by ph.x.

If more MPI ranks are available than the number of irreducible q-points, additional parallelism should be obtained using pool parallelization, OpenMP threads, or both.

To install EPW-6.0.0

1. Download version 6.0 of EPW. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/epw/q-e/-/archive/EPW-6.0/q-e-EPW-6.0.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-EPW-6.0.tar.gz && cd q-e-EPW-6.0 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-EPW-6.0/bin/epw.x or q-e-EPW-6.0/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

  1. To run epw with q-parallelization use

mpirun -np <nprocs> epw.x -nk <npool> -ni <nimage> -in epw2.in > epw2.out

It should be noted that nprocs = npool x nimage

To install EPW-5.9.0

1. Download version 7.4 of Quantum-ESPRESSO with EPW version 5.9. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/epw/q-e/-/archive/EPW-5.9/q-e-EPW-5.9.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-EPW-5.9.tar.gz && cd q-e-EPW-5.9 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-EPW-5.9/bin/epw.x or q-e-EPW-5.9/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

To install EPW-5.8.1

1. Download version 7.3.1 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3.1/q-e-qe-7.3.1.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-7.3.1.tar.gz && cd q-e-qe-7.3.1 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-7.3.1/bin/epw.x or q-e-qe-7.3.1/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

To install EPW-5.8.0

1. Download version 7.3 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3/q-e-qe-7.3.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-7.3.tar.gz && cd q-e-qe-7.3 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-7.3/bin/epw.x or q-e-qe-7.3/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

To install EPW-5.7.0

1. Download version 7.2 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-7.2.tar.gz && cd q-e-qe-7.2 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-7.2/bin/epw.x or q-e-qe-7.2/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

To install EPW-5.6.0

  1. Download EPW v5.6 with QE.

  2. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-EPWv5.6.tar.gz && cd q-e-push && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-push/bin/epw.x or q-e-push/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw

To install EPW-5.5.0

1. Download version 7.1 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-7.1/q-e-qe-7.1.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-7.1.tar.gz && cd q-e-qe-7.1 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-7.1/bin/epw.x or q-e-qe-7.1/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.4.1

1. Download version 7.0 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-7.0/q-e-qe-7.0.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-7.0.tar.gz && cd q-e-qe-7.0 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-7.0/bin/epw.x or q-e-qe-7.0/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.4.0

1. Download version 6.8 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.8/q-e-qe-6.8.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-6.8.tar.gz && cd q-e-qe-6.8 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-6.8/bin/epw.x or q-e-qe-6.8/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.3.1

1. Download version 6.7 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.7MaX-Release/q-e-qe-6.7MaX-Release.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-6.7MaX-Release.tar.gz && cd q-e-qe-6.7MaX-Release && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-6.7MaX-Release/bin/epw.x or q-e-qe-6.7MaX-Release/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.3.0

1. Download version 6.6 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-6.6.tar.gz && cd q-e-qe-6.6 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-6.6/bin/epw.x or q-e-qe-6.6/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.2.0

1. Download version 6.5 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.5/q-e-qe-6.5.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar xvfz q-e-qe-6.5.tar.gz && cd q-e-qe-6.5 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in q-e-qe-6.5/bin/epw.x or q-e-qe-6.5/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.1.0

1. Download version 6.4 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.4/q-e-qe-6.4.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf qe-6.4_release_pack.tgz && cd qe_release_6.4 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make epw

  1. The executable will be available in qe_release_6.4/bin/epw.x or qe_release_6.4/EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-5.0.0

1. Download version 6.3 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf q-e-qe-6.3.tar.gz && cd q-e-qe-6.3 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make pwall

make ph

make epw

  1. The executable will be available in q-e-qe-6.3/bin/epw.x or q-e-qe-6.3//EPW/bin/epw.x

5. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

cd test-suite

make run-tests-epw-parallel

To install EPW-4.3.1

1. Download version 6.2.1 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget  https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-qe-6.2.1.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf qe-6.2.1.tar.gz && cd qe-6.2.1 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make pwall

make ph

make epw

  1. The executable will be available in qe-6.2.1/bin/epw.x or qe-6.2.1/EPW/bin/epw.x

5. You can also download the QE test-suite (that includes EPW tests) at qe-6.2.1-test-suite. Place the folder inside /qe-6.2.1. You can then go inside the test-suite and run tests to make sure that everything works.

To install EPW-4.3

1. Download version 6.2.0 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.0/q-e-qe-6.2.0.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf qe-6.2.tar.gz && cd qe-6.2 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

cd ../../

make pwall

make ph

make epw

  1. The executable will be available in qe-6.2/bin/epw.x or qe-6.2/EPW/bin/epw.x

5. You can also download the QE test-suite (that includes EPW tests) at qe-6.2-test-suite. Place the folder inside /qe-6.2. You can then go inside the test-suite and run tests to make sure that everything works.

To install EPW-4.2

1. Download version 6.1.0 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget  https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e-qe-6.1.0.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf qe-6.1.tar.gz && cd qe-6.1 && ./configure

  1. Due to a change in the symmetries of QE, a bugfix has been created:

cd EPW/src

wget http://epw.org.uk/uploads/Main/epw.f90

wget http://epw.org.uk/uploads/Main/elphon_shuffle_wrap.f90

If your “wget” creates a new file like “epw.f90.1” then you need to do “mv epw.f90.1 epw.f90” to replace the file.

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

cd ../../

make pwall

make ph

make epw

  1. The executable will be available in qe-6.1/bin/epw.x or qe-6.1/EPW/bin/epw.x

6. You can also download the QE test-suite (that includes EPW tests) at qe-6.1-test-suite. Place the folder inside /qe-6.1. You can then go inside the test-suite and run tests to make sure that everything works.

To install EPW-4.1

1. Download version 6.0.0 of Quantum-ESPRESSO. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.0.0/q-e-qe-6.0.0.tar.gz

  1. Unpack and configure Quantum-ESPRESSO. This can be done by copy/pasting the following lines:

tar -xvf qe-6.0.tar.gz && cd qe-6.0 && ./configure

  1. Compile EPW (this will also compile pwscf, phonon, and wannier90):

make pwall

make ph

make epw

  1. The executable will be available in qe-6.0/bin/epw.x or qe-6.0/EPW/bin/epw.x

5. You can also download the QE test-suite (that includes EPW tests) at qe-6.0-test-suite. Place the folder inside /qe-6.0. You can then go inside the test-suite and run tests to make sure that everything works.