#NOOBPROOF 1.1 AND WATERROOF 2.0 MAC OS X#
#NOOBPROOF 1.1 AND WATERROOF 2.0 MANUAL#
#NOOBPROOF 1.1 AND WATERROOF 2.0 PATCH#

The maintenance and further development of the Quantum ESPRESSO distribution is promoted by the Quantum ESPRESSO Foundation under the coordination of Paolo Giannozzi Then you should consult the documentation of the package you wantĪll trademarks mentioned in this guide belong to their respective owners. Steckel (Wiley, 2009) or Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, J. the book by Richard Martin: Electronic Structure: Basic TheoryĪnd Practical Methods, Cambridge University Press (2004) or: Density functional theory: a

If you want to learn the latter, you should first read a This guide does not explain the basic Unix concepts (shell, execution path, directories etc.)Īnd utilities needed to run Quantum ESPRESSO it does not explain either solid state

People who want to contribute to Quantum ESPRESSO should read the Developer Manual: the archives of the mailing list: See section 1.2, “Contacts”, for more info.the Doc/ directory of the Quantum ESPRESSO distribution.

#NOOBPROOF 1.1 AND WATERROOF 2.0 MAC OS X#

QuantumĮSPRESSO also runs on Mac OS X and MS-Windows machines: see section 2.2.įurther documentation, beyond what is provided in this guide, can be found in: The Quantum ESPRESSO codes work on many different types of Unix machines, including parallel machines using both OpenMP and MPI (Message Passing Interface). WEST: Many-body perturbation corrections for standard DFT.ĭocumentation on single packages can be found in the Doc/ or doc/ directory of each package.Ī detailed description of input data is available for most packages in files INPUT *.txt and.GWL: electronic excitations within GW Approximation.GIPAW (Gauge-Independent Projector Augmented Waves): NMR chemical shifts and EPR.PLUMED: calculation of free-energy surface through metadynamics.YAMBO: electronic excitations within Many-Body Perturbation Theory: GW and BetheSalpeter equation.WanT: quantum transport properties with Wannier functions.Wannier90: maximally localized Wannier functions.

#NOOBPROOF 1.1 AND WATERROOF 2.0 PATCH#

Finally, several additional packages thatĮxploit data produced by Quantum ESPRESSO or patch some Quantum ESPRESSO

PlotPhon: phonon dispersion plotting utility (to be used in conjunction with PHonon).Ī copy of required external libraries is also included.

QHA: utilities for the calculation of projected density of states (PDOS) and of the freeĮnergy in the Quasi-Harmonic Approximation (to be used in conjunction with PHonon).

atomic: atomic calculations and pseudopotential generation.

PWgui: a Graphical User Interface, producing input data files for PWscf and some PostProc.

The following auxiliary packages are included as well:

TD-DFPT: spectra from Time-Dependent Density-Functional Perturbation Theory.

XSPECTRA: K-, L1 -, L2,3 -edge X-ray absorption spectra.

PostProc: codes and utilities for data postprocessing.

PHonon: vibrational properties with Density-Functional Perturbation Theory.

PWneb: energy barriers and reaction pathways through the Nudged Elastic Band (NEB).

It also includes other packages for more specialized calculations: Self-Consistent Field) and CP (Car-Parrinello) for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials. The Quantum ESPRESSO distribution contains the core packages PWscf (Plane-Wave Updated and may contain outdated information.

#NOOBPROOF 1.1 AND WATERROOF 2.0 MANUAL#

Important notice: due to the lack of time and of manpower, this manual is only partially This guide gives a general overview of the contents and of the installation of QuantumĮSPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 6.2.1.

Noobproof 1.1 and waterroof 2.0