From owner-chemistry@ccl.net Sun Mar 11 10:54:00 2018 From: "Artem R. Oganov a.oganov * skoltech.ru" To: CCL Subject: CCL: Workshop on structure prediction with USPEX code Message-Id: <-53216-180311013618-5206-1eylyLt+3Bdx8NrluE8rkw],[server.ccl.net> X-Original-From: "Artem R. Oganov" Date: Sun, 11 Mar 2018 01:36:16 -0500 Sent to CCL by: "Artem R. Oganov" [a.oganov*skoltech.ru] 15th workshop on crystal structure prediction with USPEX code 17-19 September 2018 Skolkovo Insititute of Science and Technology, Moscow, Russia The workshop is organized by Artem R. Oganov under the auspices of Academia Europaea. Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is a powerful tool for designing new materials "in silico", thus replacing the traditional Edisonian trial-and-error approach with design by artificial intelligence. It is also a major instrument for discovering new phenomena at extreme conditions. Crystal structure prediction should thus be an everyday tool at the hands of nearly every computational materials scientist. A major advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 4200 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists. Practical details: 1-Registration fees: none. All participants book their own travel tickets and hotel. We may suggest hotels and assist with reservations. We will also help with visa applications. 2-Language: English. 3-Registration: The number of seats is limited. To participate in the workshop, please send your CV to V.Baturin*skoltech.ru (registration deadline is 15 July 2018). We will select the most qualified applicants and invite them to the workshop. Knowledge of crystallography, solid state physics, theoretical chemistry, or materials science is mandatory. 4-The detailed program could be found at: http://uspex-team.org/file/uspex/workshop/Skoltech_Uspex_workshop.pdf 5-The workshop will be held at Skoltech, a new top-level international university located in Moscow. This will give you an opportunity to discover Moscow, one of the most breathtaking cities in the world, with incredible cultural heritage. For a glimpse of Moscow, see: https://www.youtube.com/watch?v=S_dfq9rFWAE Artem R. Oganov Professor of Skolkovo Institute of Science and Technology Member of Academia Europaea Professor of Russian Academy of Sciences From owner-chemistry@ccl.net Sun Mar 11 15:50:00 2018 From: "Safiya Ess Amer amersaf85|-|yahoo.com" To: CCL Subject: CCL:G: Gaussian run not complete Message-Id: <-53217-180311151904-25006-1o9enmOXiGEeBxE4sfyklw]*[server.ccl.net> X-Original-From: "Safiya Ess Amer" Date: Sun, 11 Mar 2018 15:19:00 -0400 Sent to CCL by: "Safiya Ess Amer" [amersaf85---yahoo.com] Dear CCL Subscribers I have a problem with Gaussian 03 software. The output ending with "Inaccurate quadrature in CalDSu. Error termination via Lnk1e in C:\G03W\l401.exe at Sun Mar 11 09:53:00 2018. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 1 Scr= 1" I am studying a system of H2 adsorption on NaCl unit cell. The input file is: #T b3lyp gen Theta=90/Z=2.4A/H2 on NaCl unit cell 0 2 Na Cl 1 B1 Na 2 B2 1 A1 Cl 1 B3 3 A2 2 D1 Na 1 B4 3 A3 2 D2 Cl 1 B5 5 A4 3 D3 Na 1 B6 5 A5 3 D4 Cl 1 B7 7 A6 5 D5 Na 1 B8 7 A7 5 D6 Cl 1 B9 7 A8 5 D7 Na 1 B10 7 A9 5 D8 Cl 11 B11 1 A10 7 D9 Na 1 B12 7 A11 5 D10 Cl 13 B13 1 A12 7 D11 Na 1 B14 7 A13 5 D12 Cl 15 B15 1 A14 7 D13 Na 15 B16 1 A15 7 D14 Cl 11 B17 1 A16 7 D15 Na 15 B18 1 A17 7 D16 Cl 11 B19 1 A18 7 D17 Na 19 B20 15 A19 1 D18 Cl 13 B21 1 A20 7 D19 Na 13 B22 1 A21 7 D20 Cl 15 B23 1 A22 7 D21 Na 15 B24 1 A23 7 D22 Cl 17 B25 15 A24 1 D23 Na 11 B26 1 A25 7 D24 X 1 B27 7 A26 15 D25 H 28 B28 1 A27 7 D26 H 28 B29 1 A28 7 D27 B1 2.82000000 B2 2.82000000 B3 2.82000000 B4 3.98808225 B5 2.82000000 B6 3.98808225 B7 2.82000000 B8 3.98808225 B9 2.82000000 B10 3.98808225 B11 2.82000000 B12 3.98808225 B13 2.82000000 B14 3.98808225 B15 2.82000000 B16 3.98808225 B17 2.82000000 B18 3.98808225 B19 2.82000000 B20 3.98808225 B21 2.82000000 B22 3.98808225 B23 2.82000000 B24 3.98808225 B25 2.82000000 B26 3.98808225 B27 2.60000000 B28 0.37000000 B29 0.37000000 A1 90.00000000 A2 45.00000000 A3 90.00000000 A4 45.00000000 A5 90.00000000 A6 45.00000000 A7 90.00000000 A8 90.00000000 A9 120.00000000 A10 90.00000000 A11 120.00000000 A12 90.00000000 A13 60.00000000 A14 90.00000000 A15 60.00000000 A16 90.00000000 A17 90.00000000 A18 135.00000000 A19 120.00000000 A20 135.00000000 A21 120.00000000 A22 135.00000000 A23 120.00000000 A24 90.00000000 A25 120.00000000 A26 90.00000000 A27 90.00000000 A28 90.00000000 D1 180.00000000 D2 180.00000000 D3 180.00000000 D4 180.00000000 D5 180.00000000 D6 180.00000000 D7 -90.00000000 D8 -125.26438968 D9 144.73561032 D10 -54.73561032 D11 35.26438968 D12 -54.73561032 D13 -35.26438968 D14 -70.52877937 D15 -35.26438968 D16 -125.26438968 D17 54.73561032 D18 -54.73561032 D19 -54.73561032 D20 0.00000000 D21 -125.26438968 D22 -70.52877937 D23 -144.73561032 D24 0.00000000 D25 144.73561032 D26 135.00000000 D27 -45.00000000 H 0 6-31G(d,p) **** Na 0 6-31+G(d) **** Cl 0 6-31+G(d) **** Any reply it will be useful. Regards Safiya Amer s.amer=-=sci.misuratau.edu.ly amersaf85=-=yahoo.com