Download and Install

Compatibility of EPW

EPW is tested and should work on the following compilers and libraries:

  • gcc640 serial

  • gcc640 + openmpi-1.10.7

  • intel 12 + openmpi-1.10.7

  • intel 17 + impi

  • PGI 17 + mvapich2.3

EPW is know to have the following incompatibilities with:

  • openmpi 2.0.2 (but likely on all the 2.x.x version): Works but memory leak. If you open and close a file a lot of times with openmpi 2.0.2, the memory increase linearly with the number of times the file is open.

  • PGI 17 + openmpi-1.10.7: I was not able to compile that version of openmpi. Issue related with ” pgfortran-Error-Unknown switch: -pthread “

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.

Video tutorial

This video tutorial can also be found here: https://www.youtube.com/watch?v=7jZ-C5FNfgU