Installing Quantum Espresso from Source
Installing Quantum Espresso from Source
Image credit: [GPT-4 Generated]Compiling Quantum Espresso from Source
You can directly install quantum espresso in your wsl or linux system by using the following command.
sudo apt-get install quantum-espresso
However, this way of installing can result in buffer overflow error sometime. One way to resolve this error is to build the quantum espresso package. That is what we are going to do in this tutorial.
Follow the following step to compile quantum espresso package from source when you have the admin priviledges.
Step 1: Installing required packages
sudo apt-get install build-essential
sudo apt-get install gcc gfortran
sudo apt-get install mpi
sudo apt-get install libomp-dev
sudo apt-get install openmpi-bin libopenmpi-dev
sudo apt-get install libscalapack-openmpi-dev
sudo apt-get install libscalapack-mpich-dev
sudo apt-get install libscalapack-mpi-dev
sudo apt-get install git
Step 2: Install FFTW package
sudo apt-get install libfftw3-dev libfftw3-doc
Step 3: Get quantum espresso from Github
wget https://github.com/QEF/q-e/archive/qe-7.2.tar.gz
Step 4: Decompress the *.tar.gz file.
tar -zxvf qe-7.2.tar.gz
Step 5: Go into the folder
cd q-e-qe-7.2/
Step 6: Configure
./configure --enable-openmp --with-scalapack=openmpi
Step 7: Do make all. It will take some time so wait. Make sure you do not get any error at the end.
make all
Step 8: Go to bin directory
cd bin
Step 9: Do ls and check whether following files are present.
ls
You should see following. Check whether pw.x is present or not.
<somepath>/q-e-qe-7.2/bin$ ls
alpha2f.x epsilon.x kcwpp_sh.x ph.x pw2critic.x sumpdos.x
average.x ev.x kpoints.x phcg.x pw2gw.x turbo_davidson.x
band_interpolation.x fermi_proj.x lambda.x plan_avg.x pw2wannier90.x turbo_eels.x
bands.x fermi_velocity.x ld1.x plotband.x pw4gww.x turbo_lanczos.x
bse_main.x fqha.x manycp.x plotproj.x pwcond.x turbo_magnon.x
cell2ibrav.x fs.x manypw.x plotrho.x pwi2xsf.x turbo_spectrum.x
cp.x gww.x matdyn.x pmw.x q2qstar.x wannier90.x
cppp.x gww_fit.x molecularnexafs.x postahc.x q2r.x wannier_ham.x
d3hess.x head.x molecularpdos.x pp.x rism1d.x wannier_plot.x
dist.x hp.x neb.x ppacf.x scan_ibrav.x wfck2r.x
dos.x ibrav2cell.x open_grid.x pprism.x simple.x wfdd.x
dvscf_q2r.x initial_state.x oscdft_et.x projwfc.x simple_bse.x xspectra.x
dynmat.x kcw.x oscdft_pp.x pw.x simple_ip.x
epa.x kcwpp_interp.x path_interpolation.x pw2bgw.x spectra_correction.x
Step 10: Copy you bin path. It will look like the following.
<some_path>/q-e-qe-7.2/bin
Step 11: Now open ~/.bashrc and go to the last of the file. You can use shift+g to go to the last line.
vi ~/.bashrc
Paste the following line to the file. Replace <your_path_to_qe_bin> with your bin path.
export PATH="<your_path_to_qe_bin>:$PATH"
It adds the path to the library of paths so that you can access pw.x file inside the bin directory from anywhere in your system.
Step 12: Do source ~/.bashrc to make the changes to take effect.
source ~/.bashrc
Step 13: Now go to your calculation directory and try running pw.x.
pw.x < si.scf.in > si.scf.out
Reference
Shibu Meher
PhD Scholar in Materials Research
My research interests include Material Physics, Computational Sciences, Artificial Intelligence and Quantum Computing.