Dear colleagues,

We would like to invite you to participate in the 13th USPEX workshop, which will take place in Shanghai (China) on 16-20 June 2017. Please see details at: http://hpstar.ac.cn/contents/203/6166.html

We suggest that you register at your earliest convenience, by sending an e-mail with your CV to us at: [email protected].

This workshop will be particularly exciting because it will be coupled with the TOPOS workshop (TOPOS is a world-leading program, written by V.A. Blatov, for analyzing crystal structures and their topology). This will allow the attendees to master two unique and world-leading codes - USPEX for predicting crystal structures, and TOPOS to analyze and understand them in depth. The total program is in 4 days - two days for TOPOS and two for USPEX. Both parts of the workshop will include top-level lectures by developers and experienced users of USPEX and TOPOS, and practical sessions with both codes.

We look forward to seeing you in Shanghai.

Artem R. Oganov, on behalf of the organizers

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About the USPEX code (http://uspex-team.org):

USPEX is the leading code for the prediction of structures of crystals, two-dimensional materials, surfaces, grain boundaries, polymers and nanoparticles. It incorporates several methods:

-evolutionary algorithm USPEX for structure prediction

-evolutionary metadynamics algorithm for crystal structure and transformation path predictions

-variable-cell nudged elastic band (VCNEB) and transition path sampling (TPS) methods for predicting mechanisms of phase transitions

-additional methods, such as adaptations of particle-swarm optimization and minima hopping methods.

USPEX code is currently used by >3600 scientists around the world. It allows prediction of stable structures and compositions of materials that are stable at given external conditions (pressure, chemical potentials) or possess target physical properties. It can build structures from atoms or prespecified molecules, use information about unit cell parameters and space group symmetry. Full support of space groups, plane groups and point groups of symmetry is available. Among properties that it can optimize are density, elastic and dielectric properties, band gap, density of states at the Fermi level, fracture toughness, hardness, magnetization, thermoelectric figure of merit ZT, refractive index, birefringence, etc. (most of these functionalities are available in the current release, 9.4.4, while some will be made available in the version 10.1). USPEX can be used in local or remote modes, with sequential or massively parallel execution. It is interfaced with VASP, SIESTA, GULP, CASTEP, Quantum Espresso, ATK, LAMMPS, Gaussian, FHIaims, DMACRYS, CP2k, Tinker, MOPAC.

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