uspex.stonybrook.edu

Oganov's Lab

August 2015: New release of USPEX code (v. 9.4.3) and 10th USPEX workshop in China. June 2015: 9th USPEX workshop in France. May 2015: Shengnan Wang publishes an important paper in Nature Communications, about novel Ca carbides. March 2015 / January 2015: New release of USPEX code (v. 9.4.2). December 2014 / January 2015: New release of USPEX code (v. 9.4.1) and 8th USPEX workshop in India. February 2014: Qiang Zhu is promoted to Research Assistant Professor. Congratulations!

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Oganov's Lab | uspex.stonybrook.edu Reviews

<META> DESCRIPTION

August 2015: New release of USPEX code (v. 9.4.3) and 10th USPEX workshop in China. June 2015: 9th USPEX workshop in France. May 2015: Shengnan Wang publishes an important paper in Nature Communications, about novel Ca carbides. March 2015 / January 2015: New release of USPEX code (v. 9.4.2). December 2014 / January 2015: New release of USPEX code (v. 9.4.1) and 8th USPEX workshop in India. February 2014: Qiang Zhu is promoted to Research Assistant Professor. Congratulations!

<META> KEYWORDS

1 Artem R. Oganov

2 USPEX

3 evolutionary algorithm

4 crystal structure prediction

5 computational materials discovery

6 evolutionary metadynamics

7 variable-cell nudged elastic band method

8 transition path sampling

9 particle swarm optimization

10 random sampling

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laboratory,uspex,a r oganov,new materials,new minerals,news,discoveries,page,people,workshops,open positions,credits

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Oganov's Lab | uspex.stonybrook.edu Reviews

https://uspex.stonybrook.edu

August 2015: New release of USPEX code (v. 9.4.3) and 10th USPEX workshop in China. June 2015: 9th USPEX workshop in France. May 2015: Shengnan Wang publishes an important paper in Nature Communications, about novel Ca carbides. March 2015 / January 2015: New release of USPEX code (v. 9.4.2). December 2014 / January 2015: New release of USPEX code (v. 9.4.1) and 8th USPEX workshop in India. February 2014: Qiang Zhu is promoted to Research Assistant Professor. Congratulations!

INTERNAL PAGES

uspex.stonybrook.edu

1

Oganov's Lab

http://uspex.stonybrook.edu/aro.html

Artem R. Oganov. Professor at SUNY - Stony Brook. Dept of Physics and Astronomy. Stony Brook NY 11794-2100. 1-631-632-8241 (admin. assistant). Wwwfacebook.com/artem.r.oganov. Habilitation in Crystallography, ETH Zurich, 2007. PhD in Crystallography, University College London, 2002. Diploma in Crystallography, Moscow State University, 1997. Director, Center for Materials by Design, State University of New York at Stony Brook, since 2013. Professor, State University of New York at Stony Brook, since 2010.

2

Oganov's Lab

http://uspex.stonybrook.edu/credits.html

Thank to Dr. Daniel Grimwood and Prof. Julian D. Gale. We thank Dr. Daniel Grimwood and Prof. Julian D. Gale for help in constructing the original USPEX download page. Crystal structure images were generated using the STM4 code of Mario Valle. One of the illustrations was obtained using the BRIZ code of Valentina Degtyareva.

3

Oganov's Lab

http://uspex.stonybrook.edu/newminerals.html

New high-pressure forms of minerals. First-principles simulations as a tool to explore matter in the Earth's and planetary interiors. Discovery of MgSiO 3. Until the year 2004 it was believed that MgSiO 3. A key to these mysteries came from an unexpected side, from extensive studies of high-pressure behaviour of Fe 2. Conducted by S. Ono (Institute for Frontier Research on Earth’s Evolution, Japan) in 2002-2003. S. Ono found that, like MgSiO 3. Type structure (space group. Could also adopt a CaIrO 3.

4

Oganov's Lab

http://uspex.stonybrook.edu/news.html

News of our Laboratory. June 2016: 11th USPEX workshop at the Enrico Fermi Center (Varenna, Italy). Decemeber 2015: Science-paper about synthesis and structure of borophene, 2D-allotrope of boron. December 2015: Artem is elected Professor of the Russian Academy of Sciences (a new honorary title). November 2015: Artem gives a lecture in Armenia and meets Armenian President Serzh Sargsyan and President of Armentian Academy of Sciences R. Martirosyan. July 2015: Oleg Feya wins Science Slam in Moscow. Februa...

5

Oganov's Lab

http://uspex.stonybrook.edu/openpositions.html

Open Postdoctoral and PhD Positions. Computational Materials Discovery Laboratory at State University of New York at Stony Brook. We seek outstanding candidates for PhD student and postdoctoral positions. Applications can be sent at any time. The positions will be extremely competitive and filled when truly outstanding candidates are identified. Our two main research directions are:. Development of new methods and codes for predicting structures and properties of materials. Candidates should demonstrate ...

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han.ess.sunysb.edu

USPEX examples

http://han.ess.sunysb.edu/uspex_examples

USPEX9.3.9 examples.tar.gz. USPEX 9.3.9 examples. USPEX9.4.2 examples.zip. USPEX 9.4.2 examples. Last updated: 2015-09-29 14:44:02 -0400 (Tue, 29 Sep 2015).

han.ess.sunysb.edu

Substrate generator

http://han.ess.sunysb.edu/substrate

The program prepares substrate from a POSCAR file and specified Miller's indeces, thickness of the layer, and shift. Main code), Maksim Rakitin. POSCAR file must have the line with elements names! CIF file must have symmetry operators, as in the provided example. Default: 1, valid values: 0-10. Default: 1, valid values: 0-10. Default: 1, valid values: 0-10. Material layer thickness (in Å):. Default: 10, valid values: 0-1000. Vacuum layer thickness (in Å):. Default: 10, valid values: 0-1000.

han.ess.sunysb.edu

POSCAR2CIF converter

http://han.ess.sunysb.edu/poscar2cif

POSCAR2CIF converter - determines space group and prepares a CIF-file from a POSCAR file. Detailed description can be found here. Validity of the resulted CIF-file can be checked here. Harold T. Stokes. Space group code), Maksim Rakitin. POSCAR file must have the line with elements names! Default: 0.02, valid values: 0-0.2. Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015).

han.ess.sunysb.edu

Electron Energy Loss Spectrum

http://han.ess.sunysb.edu/EELS

This program calculates the Electron Energy Loss Spectrum (EELS). To use this code, first use script " script EELS. To generate input for this code. To use in conjuction with USPEX - ONLY FOR VASP CODE. Remember to use this utility, user must specify few VASP tags in the INCAR file for the last stage of VASP calculations, such as:. LOPTICS = .TRUE. CSHIFT = 0.01 NEDOS = 2000 NOMEGA = 100 OMEGAMAX = 20 OMEGATL = 260. Should you have any question, feel free to contact Prof. Priya Johari.

han.ess.sunysb.edu

XSF2POSCAR converter

http://han.ess.sunysb.edu/xsf2poscar

XSF2POSCAR converter - converts XSF file (XCRYSDEN file format) to VASP POSCAR file. Main code), Maksim Rakitin. Last updated: 2015-12-08 15:04:47 -0500 (Tue, 08 Dec 2015).

han.ess.sunysb.edu

USPEX 9.4.4 manual

http://han.ess.sunysb.edu/uspex_manual

USPEX 9.4.4 manual. AR Oganov, C.W. Glass, A.O. Lyakhov, Q. Zhu, G.-R. Qian, H.T. Stokes, P. Bushlanov, Z. Allahyari, S. Lepeshkin. M Davari, R. Agarwal, X. Dong, M.S. Rakitin, P. Pertierra, Z. Raza, M.A. Salvado, D. Dong, Q. Zeng. Version 9.4.4, March 28, 2016. AR Oganov, with sections by Q. Zhu, M.S. Rakitin, G.-R. Qian and A. Samtsevich. Http:/ uspex.stonybrook.edu. 1 Features, aims and history of USPEX. 12 Features of USPEX. 13 Key USPEX method and application papers. 21 How to obtain USPEX. 86 How d...

han.ess.sunysb.edu

CIF2POSCAR converter

http://han.ess.sunysb.edu/cif2poscar

CIF2POSCAR converter - prepares a POSCAR file from a CIF-file. Main code), Maksim Rakitin. CIF file must have symmetry operators, as in the provided example. Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015).

han.ess.sunysb.edu

Hardness calculation

http://han.ess.sunysb.edu/hardness

The webpage is to calculate hardness. Allows the calculation of the hardness. It involves the concept of hybrid global optimization, where global optimization with respect to the hardness is conducted in the space of local minima of the (free) energy. The Lyakhov-Oganov model is based on the model of Li et al. (PRL 2009). To calculate hardness. We used the formula for the Knoop hardness (in GPa):. Is the volume of the unit cell and. Is the number of bonds of the type. In the unit cell. The most defining ...

han.ess.sunysb.edu

Multifingerprint

http://han.ess.sunysb.edu/multifingerprint

This program calculates average quasi-entropy, A-order and S-order for a set of structures. Also it filters unique structures by cosine distances difference ≥ 0.003, identifies the symmetry of the resulted structures and lists them in the. It is based on fingerprints code. Mg, Al, O atoms). Default: 10, valid values: 1-30. Default: 0.08, valid values: 0.01-0.2. Default: 0.03, valid values: 0.01-0.1. Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015).

han.ess.sunysb.edu

Fingerprints

http://han.ess.sunysb.edu/fingerprints

Fingerprint function is a crystal structure descriptor, a 1D-function related to the pair correlation function and diffraction patterns. It does not depend on absolute atomic coordinates, but only on interatomic distances. Small deviations in atomic positions will influence fingerprints only slightly. Fingerprint theory (Oganov and Valle, 2009) allows quantification of the degree of order and complexity of a crystal structure. One could also measure the similarity between structures.

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August 2015: New release of USPEX code (v. 9.4.3) and 10th USPEX workshop in China. June 2015: 9th USPEX workshop in France. May 2015: Shengnan Wang publishes an important paper in Nature Communications, about novel Ca carbides. March 2015 / January 2015: New release of USPEX code (v. 9.4.2). December 2014 / January 2015: New release of USPEX code (v. 9.4.1) and 8th USPEX workshop in India. February 2014: Qiang Zhu is promoted to Research Assistant Professor. Congratulations!

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