To run your first Quantum ESPRESSO self-consistent-field (SCF) calculation, install or build the software, locate its pw.x executable, then run an SCF input adapted from an official example. This guide covers the official source-build route and the first run; it does not prescribe material-specific pseudopotentials, cutoffs, or k-point sampling, which depend on the system and the accuracy you need.
Choose an installation route
Quantum ESPRESSO is open-source software for electronic-structure calculations, simulation, and optimization. Its core PWscf package performs plane-wave calculations, including SCF calculations. The official documentation page covers installation and use of the current stable release. The source-build guide identifies version 7.5.0, while the PWscf guide and input reference identify version 7.5; check the official site for the release and matching documentation available when you install.
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The official guide supports both make- and CMake-based builds. The make procedure below follows its documented workflow. A package or managed environment may reduce setup work, but availability and maintenance depend on your operating system and provider; the official material here does not establish one route as best for every machine.
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- Linux or another Unix-like environment: a source build is a direct option if you have the required compiler and build tools.
- Windows 10 or 11: the official guide identifies WSL 2 as its safest build route. It also describes Quantum Mobile and native Windows approaches as alternatives. See the official installation guide for current details.
- Serial versus parallel: a basic build can produce serial executables. MPI execution requires an MPI-aware Fortran compiler and MPI libraries; OpenMP requires a compiler and libraries with OpenMP support.
Check source-build prerequisites
Before compiling, make sure your environment has the tools required by the official source-compilation guide:
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- A Unix shell and common utilities, including
make,awk, andsed. - A Fortran compiler compliant with Fortran 2008 (F2008) and a C compiler.
- Either CMake 3.20 or later, or the Autoconf
configurecommand. - For a non-stable-release source tree, Git 2.13 or later to obtain external libraries.
- For MPI or OpenMP support, the corresponding compiler support and libraries.
Compiler and numerical-library availability varies by system. If you are not setting up a parallel environment, do not assume that an MPI build is necessary for a first local calculation.
Build Quantum ESPRESSO from source
Download or check out the source release you intend to use, then run the official make workflow from the source tree. Replace qe-X.Y.Z with the actual source directory name.
- Open a shell and enter the source directory.
cd qe-X.Y.Z/ - Create a separate build directory and configure the build.
mkdir build && cd build../configure - Compile the suite.
make all
The official build guide says the configuration step detects compilers and libraries. If it detects an appropriate parallel environment, the make build attempts to build parallel MPI executables; otherwise it builds serial executables. You can request parallel compilation with make -j N, replacing N with the number of jobs you want to use.
When compilation succeeds, executable links appear in build/bin/. If configuration or linking fails, inspect configure.msg and config.log, then use the guide’s library and build troubleshooting sections to identify missing or misdetected dependencies.
Find the pw.x executable
pw.x is the PWscf program used for this calculation. The suite build above uses make all; the PWscf-specific compilation guide also documents building just that program with make pw from the main source directory, or make inside PW/. Those commands produce pw.x and a link under bin/. See the PWscf compilation instructions for details.
Use the executable path created by your build. If it is not on your shell’s PATH, invoke it by its path, such as ./bin/pw.x from the source directory if that link exists there. MPI builds may require the local MPI launcher and its configuration; follow the instructions for your compiler and installation rather than assuming every pw.x is launched the same way.
Start with an official input example
Do not invent a material setup for your first run. The PWscf guide recommends the distributed test-suite/ and PW/examples/ inputs as templates; read the accompanying README to understand the example’s files and run procedure. Input can be written by hand or generated with PWgui. The PWscf user guide describes these options.
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For a single-point calculation with ions held fixed, set calculation='scf' in the &CONTROL namelist. The official pw.x input reference lists scf as the default, but making it explicit helps show what the input requests.
Use a complete example input and its required pseudopotential files rather than copying an isolated line into an otherwise incomplete file. A runnable input must specify a coherent system, including atomic species and positions, the cell, pseudopotential filenames, energy cutoffs, and k-point sampling. Those values are material- and purpose-dependent; there is no universally correct starter set for the unspecified material in this guide.
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Once you have an example input and the required files in the locations it expects, pass the input to the executable. A common invocation is:
pw.x -in scf.in > scf.out
Here, scf.in is the input file and scf.out captures the program’s output. Run this from the directory expected by the example, or adjust its file paths and the executable path for your setup. For an MPI build, use the launcher and process settings appropriate to your MPI installation; a serial build can be invoked directly.
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Adapt the calculation for scientific use
Before using an SCF result, identify the material and the quantity you need. Then select compatible pseudopotentials and numerical settings and check convergence for the intended use. In particular, do not treat an example’s pseudopotential, cutoff, or k-point mesh as universally transferable. The official guides explain the input syntax and provide templates, but the title alone does not define a physical system or validate a material-specific setup.
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