Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf. The code was originally developed in the Condensed Matter Theoretical Group of the Physics Department at the University of Rome "Tor Vergata" by Andrea Marini. Previous to its release under the GPL license, yambo was known as SELF.
Yambo is an important member of the key group of ab initio spectroscopy codes supported by the European Theoretical Spectroscopy Facility.
The Yambo developers team is happy to communicate that MAX, the European center of excellence - a H2020 e-infrastructure - in material science, is now ready to go. In Italy, Modena, on December 14-15, 2015 was held the kick-off meeting, an opportunity to discuss the latest technologies and models of development of the center. MaX gathers leading developers and users of materials applications, together with top experts in HPC, Yambo is proud to be a flagship code of this project.
More info at www.max-center.eu
The Yambo Team is proud to announce that a new developer joined our Team! Welcome Alejandro!
Alejandro is actually working at Physics and Materials Science Research Unit, University of Luxembourg and his filed of research is mainly focused on ultra-fast spectroscopy in two-dimensional materials.
The Yambo Project has been invited to participate to the 2016 APS March Meeting at Baltimore (USA) in the session “International cooperative efforts for electronic structure methods”. This is another chance to bring Yambo over sea in the immense American users reservoir. Good luck Yambo, for this new adventure!
The forum of the Intel Parallel Computing Centers (IPCC) in the EMEA region will be held in Munich from 6th to 8th of October. Yambo will be one of the codes presented at this meeting and Cineca, as italian IPCC, will present the optimization and development work performed in the last two years. The improvement of the parallelization will be showed to the audience and a discussion with the experts from Intel will give some insight for the work to be done in the future years.
Yambo and QE will be present at the Annual Meeting 2015 of
IXPUG (Intel Xeon Phi Users Group) , Sept 28 - Oct 2, Berkeley CA.
The event will be held at Lawrence Berkeley National Laboratory and aimed at gathering an active community of users and software developers interested in the opportunities provided by the Xeon Phi architecture.
The work done on Yambo and QE both in terms of hybrid MPI+OpenMP parallelism and XP support will be presented in the thematic workshop:
Density Functional Theory (DFT) for Exascale Community Workshop
The Yambo Team is proud to announce that a new version of Yambo has been released.
This new release includes several changes and bug fixes. The release notes can be found
The Yambo Team is proud to announce that a new developer joined our Team! Welcome Fabio!
Fabio has worked a lot on the Yambo source and he is a member of the most prestigious Italian High Performance Computing Center (CINECA). The contribution from Fabio will be precious in the future development of the code towards a more aggressive parallel structure.
Fabio will surely help Yambo to grow and reach new efficiency, performance and speed limits!
The Yambo Team is proud to announce the release of the new devel version of yambo! This version implements huge improvements of the parallel
environment over the current stable source.
Checkl the download page for more informations about how to get the latest devel version.
Starting from this version Yambo implements a massive parallelization scheme based on a pyramidal organization of CPU's among many different levels.
See here for more informations and check the new tutorial to have a first practical introduction to the new code functionalities.
This version is in devel status. This means that, in the next months, we will fix all possible bugs and mis-functionalities reported by the users. When the new source will be stable enough it will made the new stable version.
Compared to the stable version the new yambo devel release includes many changes, bug fixes and new structures. From a deep point of view the old source has been revolutionized.
Yambo 4.0.0 now can be linked to a wealth of external libraries. Several common and/or vendor specific FFT libraries are now supported. In addition the standard NETCDF, libxc, ETSF-IO and IOTK libraries can be downloaded, configured and installed during the configuration process using the very same compilation flags used for Yambo.
The new parallel structure is based on a brand new MPI+OPENMP environment. This has imposed several deep changes of the code structure. These changes now allow Yambo to implement:
-an efficient workload distribution, up to thousands of cores.
-an efficient memory distribution
-a controllable I/O that can be even reduced to no databases written (except the output files) and only a minimal reading of the wave-functions (via a buffering system)
|The Yambo Team is proud to announce that a new developer joined our Team! Welcome Ryan!!!!|
The Yambo Team is pleased to announce the third Hands-on entirely dedicated to Yambo:
Excitations in Realistic Materials using Yambo on Massively Parallel Architectures.
The school is aimed at PhD students, post-docs, and researchers and will provide
training in the calculations of electronic and optical properties of materials by means of many
body perturbation theory (MBPT).
*** The application deadline is on February 27th, 2015 ***
The European Theoretical Spectroscopy Facility (ETSF) is a research network and e-infrastructure dedicated to providing support and services for ongoing research in academic, government and industrial laboratories.
The ETSF is now supporting the formation of top-level working groups about specific and advanced fields of ab-initio excited state theoretical spectroscopy.
One of these fields is Electron-Vibrational Coupling(EVB).
The Collaboration Team on Electron-vibrational Coupling meeting in Berlin, in April this year, was a great success! There was many particpants that animated the meeting with plenty of discussions, talks, contributions.
The atmosphere was exciting and stimulating.
Next meeting will be held in Rome on January 15 and 16, 2015.
If you want to join the Collaboration Team and participate to the meeting please contact Andrea Marini (firstname.lastname@example.org).
The African School series on Electronic Structure Methods and Applications (ASESMA)
is planned on a biennial basis from 2010 to 2020.
The 2014 edition will be hosted by the University of Witwatersrand in Johannesburg, South-Africa.
The schools emphasize the theory and computational methods for predicting and understanding properties of materials through calculations at the fundamental level of electronic
structure. Previous schools were held in Cape Town, South Africa (2010) and Eldoret, Kenya (2012).
Introduction to MBPT (I)
Introduction to MBPT (II)
Introduction to MBPT (III)
|The 2014 Yambo developers meeting, organized by CNR-ISM (Roma Montelibretti) will be hosted by CINECA in the ex-CASPUR facilities (via dei Tizii 6, Rome).|
|The Pictures of the first Hands-on tutorial of Yambo are now online! Take a look at the nice and relaxed faces of students and lecturers!|
|The Yambo Team is pleased to announce the first Hands-on in Japan! Starting from a general introduction to DFT for electronic-structure calculations and geometry optimization in periodic and finite systems, more advanced topics will be covered, including the simulation of chemical reactivity, using NEB and advanced sampling techniques, and of dynamical processes and excited-state properties using Time Dependent DFT and Many Body Perturbation Theory methodologies.|
|The new version of Yambo, 3.4.1, is available on the SVN repository. This is an upgrade of the developing version 3.4.0. It contains several bug-fix, an improved version of the p2y interface for PWscf with the KB form factors included natively and the new e2y interface for Abinit based on the ETSF/IO. Please check the documentation.|
|The Yambo Team is pleased to announce the second Hands-on entirely dedicated to Yambo: Hands-on Tutorial on Excited State Spectroscopy: GW and BSE using the Yambo code. The school is aimed at PhD students, post-docs, and researchers and will provide training in the calculations of electronic and optical properties of materials by means of many body perturbation theory (MBPT).|
In the last months
have collaborated on a daily basis on the new parallel infrastructure
of Yambo. While A. Marini has been mainly involved in the MPI part A. Ferretti has done an amazing work
on the OpenMP sub-structure. The result is that few days ago a complete GW calculation on a large nano-structure was run on the
new FERMI super-machine in CINECA using a total of 16384 cores.
The two Andrea's (Marini and Ferretti) are now moving this brand new MPI+OpenMP structure to the Bethe-Salpeter Equation. While this may take a few months now we do know that the very basic structure does work and we can spread it all over the code.
Moreover the run that reached 16384 cores was not still showing a complete saturation and we do think that by increasing the size of the system we can use even a larger number of cores. So stay tuned and wait for more news.
|Scaling of a typical Yambo run on the Fermi BlueGene/Q super-machine. This runs uses up to 1024 nodes that are connected by using MPI communicators. Each MPI node uses OpenMP parallelization distributed on 16 cores. This corresponds to an amazing total number of cores equal to 16384.||Scaling of the OpenMP parallelization relative to the only OpenMP part. It is interesting to see a very good overall scaling and even a good performance in the hyper-threading regime.|
Yambo is again on the news for a recent reserach on boron nitride nanotubes.
Claudio Attaccalite, Ludger Wirtz, Andrea Marini, Angel Rubio. Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible. Scientific Reports 3, 2698 (2013) (Nature Publishing Group)
(...)Scientists are usually after defect-free nano-structures. Yet in this case the UPV/EHU researcher Angel Rubio and his collaborators have put the structural defects in boron nitride nanotubes to maximum use. The outcome of his research is a new light-emitting source that can easily be incorporated into current microelectronics technology. The research has also resulted in a patent.(...)
(...)This research has been conducted by using Yambo by the NanoBio Spectroscopy Group (ETSF-Centre for Scientific Development, Department of Materials Physics, Faculty of Chemistry of the UPV/EHU), led by Prof Ángel Rubio, in collaboration with Dr Ludger Wirtz (University of Luxembourg), Dr Claudio Attaccalite (University of Grenoble) and Dr Andrea Marini (CNR Italian Research Council - Rome).(...)
|We have two new developers in the Yambo Team! Andrea Ferretti (Modena, Italy) and Pedro Melo (Coimbra, Portugal).|
|Yambo and A. Marini have been invited to the Psi-k/CECAM/CCP9 Biennial Graduate School in Electronic-Structure Methods. A. Marini will present a lecture on the basic concepts of MBPT and Yambo will be used for an afternoon of tutorials on the GW method.|
|The new version of Yambo, 3.4.0, that includes surface spectroscopy, electron-phonon coupling and Magneto-optics is available on the SVN repository. With this version also the structure of the input files is changes. Please check the documentation. Notice that this a developing version, therefore we advice against use it for production runs.|
|The lectures and some pictures of the latest Yambo Hands-on Tutorial held in Lousanne from 7th to 12th of April has been added in the Yambo 2013 home page. Also the tutorials and lectures pages have been revised.|
|The new beta version of Yambo broke the 1000 CPU wall by running on the new FERMI super-machine in CINECA. This giant step forward in the development of Yambo was possible thanks to an innovative CPU distribution inside the code structure. In this new version of Yambo the user has several new parameters to perform a fine tuning on the distribution of tasks among the different levels of CPU. Indeed the code can use dynamical work allocation in order to assign to the same CPUs different tasks during a single run. This beta version of Yambo will be released shortly to the user community. After a first period of testing this innovative CPU distribution will become the standard code internal structure. This work has been supported by CINECA in the framework of the PRACE 2IP activity in collaboration with the developer's team. Yambo users' community is rapidly growning, in particular in Italy. This achievement permits now to consider Yambo as a mature code, at the pace of HPC challenges. In particular, this is an important milestone that makes Yambo very suitable for PRACE Tier-0 architectures, like FERMI.|
A new version of Yambo that supports spin is available on qe-forge. All kind of calculations: optics, GW, Bethe-Salpeter are possible for spin-polarized systems and for systems with spinors and spin-orbit coupling. This release includes also several improvements and different bug fixes.
For more information on how to obtain the code visit the Download section.
The new beta version of Yambo broke the 1000 CPU wall by running on the new Fermi super-machine in Cineca.
This giant step forward in the development of Yambo was possible thanks to an innovative CPU distribution inside the code structure (outlined in the
side picture).This is the report of one of the runs performed that report on the number of CPU used and on the number of chains among which the CPU were
In this new version of Yambo the user has several new parameters to perform a fine tuning on the distribution of tasks among the different levels of CPU. Indeed the code can use dynamical work allocation in order to assign to the same CPUs different tasks during a single run. This beta version of Yambo will be released shortly to the user community. After a first period of testing this innovative CPU distribution will become the standard code internal structure.
|Paving the Way toward Third Generation Photovoltaic Power? The coupling between the electronic and atomic degrees of freedom plays a key role in several physical phenomena – not only in the superconductivity of materials. By investigating and manipulating the effect of this coupling researchers hope to discover – among others – new and more efficient sources of renewable solar energy.|
The Yambo team is pleased to inform you that a new release of Yambo is available from the qe-forge portal and the SVN repository.
This release includes several new features:
and different bug fixes.
For more information on how to obtain the code visit the Download section.
The Yambo Team is pleased to announce the first Hands-on entirely dedicated to Yambo.
The present hands-on tutorial aims to provide the students with the basic aspects of DFT
and TDDFT and with basic as well as more advanced aspects of the GW and BSE methods.
Theoretical lectures on the foundations of the methods will be completed with technical lectures on
numerical and computational aspects. A significant part of the school will be then dedicated to
hands-on tutorials, where the students will be given the opportunity to carry out excited state
calculations on several paradigmatic systems using the Yambo code, under the guide of the code
developers who will be present as teachers at the school.
For the occasion of the school, moew extensions of the Yambo code will be released under the GPL licence and will form part of the school program, giving to the attendees the chance of learning very advanced methods, and providing them with critical tools to purse their research activity. Specifically, spin-polarized phenomena, surface spectroscopies and electron-phonon coupling.
Yambo is one of the codes that will participate to the ICTP Hands-on Tutorial on Electronic Structure Computations. A pratical and a theoretical
lectures on the GW and BSE methods will be given by A. Marini.
This Hands-on Tutorial will directly follow the "16th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods" (January 10-12, 2013). The goal of this Tutorial is to link the theoretical presentations of the Workshop with practical courses in the ICTP's computer laboratories.
The activity will be held at the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy from 14-18 January 2013 with the co-sponsorship of CNR-IOM DEMOCRITOS National Simulation Center and SISSA.
The first part of the Tutorial (three days) will focus on key computational techniques employing density-functional theory in a planewave-pseudopotential framework, and will be based on the Quantum ESPRESSO suite of programs. Advanced topics covered will include:
After being on the cover page of the Journal of Chemical Physics in 2009 Yambo did it again.
The paper Optical characterization of gold chains and steps on the vicinal Si(557) surface: Theory and experiment by Conor Hogan, Niall McAlinden
and John F. McGilp has been choosen as Editor's choice and will appear on the front page of the Physical Status Solidi b journal.
Stepped surfaces of silicon act as a natural template for engineering one-dimensional nanostructure arrays through self-organization of metal adsorbates. In a joint experimental-theoretical study, chosen as Editor's Choice and Cover Image for phys. stat. sol (b) (June 2012 issue), Yambo was used to investigate the optical and electronic properties of clean and gold-covered Si(557), a vicinal Si(111) surface that features densely packed, single atomic gold chains parallel to the step edge. Using reflectance anisotropy spectroscopy and density functional theory simulations, the authors identified optical "fingerprints" deriving from specific structural motifs such as gold chains, silicon honeycomb structures, and terrace adatoms. The work will drive a deeper understanding of more complicated double and triple chain reconstructions of nominal and vicinal Si(111):Au.
Yambo on the PSS(b) cover!
|The PRACE (Partnership for advanced computing in Europe)-2IP project aims to create a persistent pan-European HPC service providing world-class systems for world-class science. The researcher will contribute to the task WP8 of the PRACE-2IP project: “improving the petascale performance of scientific codes in the fields of Condensed Matter Physics”. In the specific the researcher will work at the scientific codes Yambo and Octopus. The researcher will be integrated in the Condensed Matter group of the Center for Computational Physics of the University of Coimbra lead by Prof. Fernando Nogueira and collaborate with the developers of the Yambo and Octopus scientific codes. Candidates should have experience in electronic structure ab-initio simulations, advanced numerical methods, and programming (preferably in Fortran95 and C). The scholarship will amount to 1495 euros/month and will last 12 months. Applications should contains a letter of application, a curriculum vitae and other elements considered relevant such as publications (with a maximum of 3) The deadline for applications is on the 02/03/2012. Results of the evaluation will be communicated on 16/04/2012 at the latest. Applications and inquires should be directed by e-mail to Prof. Fernando Nogueira. (fnog at uc_mail, uc_mail=uc.pt)|
The Yambo team is pleased to inform you that a new release of Yambo is availablefrom the qe-forge portal and the SVN repository.
This release includes several new features:
For more information on how to obtain the code visit the Download section.
This school is organized by: Paolo Umari (Università degli Studi di Padova, Italy), Andrea Marini (University of Rome II, Italy),
Angel Rubio (Universidad del País Vasco, Spain) and Feliciano Giustino (University of Oxford, United Kingdom).
With this tutorial we want the students not only to learn the use of some of the GW codes freely accessible to the scientific community but also to be aware of the most important technical and theoretical aspects which are behind such methods. Therefore we will address several non-standard applications of the GW method like the calculation of the electronic lifetimes or total-energies. In addition the numerical procedures that define the basis of a successful GW calculation will be extensively discusses. We will dedicate specific lectures to choice of an accurate sampling of the Brillouin Zone, especially in low-dimensional systems like nano-structures that represent an important class of systems studied in the scientific community. We will also discuss the impact of the used basis (plane-waves versus localized basis) and the impact of pseudo-potentials versus all-electrons calculations.