This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization)

USAGE

Quick installation instructions for CPU-based machines. For GPU execution, see file README_GPU.md. Go to the directory where this file is.

Using “make” ([] means “optional”):

./configure [options]
make all

“make” alone prints a list of acceptable targets. Optionally, make -jN runs parallel compilation on N processors. Link to binaries are found in bin/.

Using “CMake” (v.3.14 or later):

mkdir ./build
cd ./build
cmake -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..
make [-jN]
[make install]

Although CMake has the capability to guess compilers, it is strongly recommended to specify the intended compilers or MPI compiler wrappers as CMAKE_Fortran_COMPILER and CMAKE_C_COMPILER. “make” builds all targets. Link to binaries are found in build/bin. If make install is invoked, directory CMAKE_INSTALL_PREFIX is prepended onto all install directories.

For more information, see the general documentation in directory Doc/, package-specific documentation in */Doc/, and the web site http://www.quantum-espresso.org/. Technical documentation for users and developers can be found on Wiki page on gitlab.

PACKAGES

• PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;
• CP: Car-Parrinello molecular dynamics;
• PHonon: vibrational and dielectric properties from DFPT (Density-Functional Perturbation Theory);
• TD-DFPT: spectra from Time-dependent DFPT;
• HP: calculation of Hubbard parameters from DFPT;
• EPW: calculation of electron-phonon coefficients, carrier transport, phonon-limited superconductivity and phonon-assisted optical processes;
• PWCOND: ballistic transport;
• XSpectra: calculation of X-ray absorption spectra;
• PWneb: reaction pathways and transition states with the Nudged Elastic Band method;
• GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains;
• QEHeat: energy current in insulators for thermal transport calculations in DFT.
• KCW: Koopmans-compliant functionals in a Wannier representation

Modular libraries

The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:

• UtilXlib: performing basic MPI handling, error handling, timing handling.
• FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.
• LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
• KS Solvers: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.
• LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.
• upflib: pseudopotential-related code.
• devXlib: low-level utilities for GPU execution

Contributing

Quantum ESPRESSO is an open project: contributions are welcome. Read the Contribution Guidelines to see how you can contribute.

LICENSE

All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.