会议日程Program

Shanghai International Crystallographic School

working with Bilbao Crystallographic Server

International Centre for Quantum and Molecular Structures

Shanghai University, Shanghai, China, 11-17 June 2017

SCIENTIFIC PROGRAM

Lecturers:

Mois I. Aroyo (MIA) (Condensed Matter Physics Department, University of the Basque Country, UPV/EHU, Apto. 644, 48080 Bilbao, Spain)

Luis Elcoro (LE) (Condensed Matter Physics Department, University of the Basque Country, UPV/EHU, Apto. 644, 48080 Bilbao, Spain)

Massimo Nespolo (MN) (CRM2 UMR – CNRS 7036, Université de Lorraine, Faculté des Sciences et Technologies, BP 70239, F54506 Vandoeuvre-lès-Nancy cedex France)

Alessandro Stroppa (AS) (CNR-SPIN, c/o Università degli Studi dell’Aquila,  Via Vetoio 10, I-67010 Coppito (L’Aquila), Italy)

Ion Errea   (IE)    (Fisika Aplikatua 1 Saila, Bilboko Ingeniaritza Eskola, University of the Basque Country, (UPV/EHU) Rafael Moreno “Pitxitxi” Pasealekua 3, 48013 Bilbao, Basque Country, Spain & Donostia International Physics Center (DIPC) Manuel Lardizabal Pasealekua 4, 20018, Donostia/San Sebastián, Basque Country, Spain)

Qiang Zhu  (QZ) (Department of Physics and Astronomy, High Pressure Science & Engineering Center University of Nevada at Las Vegas, Las Vegas, Nevada, 89154 USA)

Timetable:

Morning session (4 hours):

            Lectures 8:30 – 10:30 11:00 – 13:00

            Coffee break: 10:30 – 11:00

Lunch: 12:30 – 14:30

Afternoon session (4 hours):

            Lectures: 14:30 – 16:30 17:00 – 19:00

            Coffee break: 16:30 – 17:00

Dinner: 19:00 – 20:30

            Evening session (optional): 20:30 – 21:15

               

               

10 June 2017: afternoon 

            15:30 – 21:00  Arrival and registration of the participants, New Lehu No.2 Building (East)

            17:00 – 19:00 Dinner in YiXin Restaurant, third floor

Pre-school  Day (11 June 2017): morning session (MIA)

            8:30 – 10:30 (MIA) Revision 1: Matrix calculus applied to crystallography.

            Isometries and crystallographic symmetry operations. Crystallographic point and space-group symmetry

            operations. Matrix-column presentation of symmetry operations. Symmetry elements: geometric elements and element sets.

            11:00 – 13:00 (MN) Revision 2:Crystallographic point groups

            Basic properties of groups (group axioms, order, multiplication tables, etc.). Subgroups, index, coset

            decompositions, Lagrange theorem. Concept of isomorphism and homomorphism. Group actions: conjugation

            and normalizers.

Pre-school  Day (11 June 2017): afternoon session

            14:30 – 15:30 (MN)  Revision 2:Crystallographic point groups (cont)

            Wyckoff positions for point groups. Overview of crystallographic point groups and their Hermann-Mauguin symbols.

            15:30 – 16:30 (MIA) Revision 3: Representations of point groups

            Representations of crystallographic groups: definition and basic properties. Irreducible and reducible representations.

            17:00 – 19:00 (MIA) Revision 3: Representations of point groups (cont)

            Subduced and induced representations. Direct product representations. Database of Bilbao Crystallographic

            Server on point-group representations.

               

1st  Day (12 June 2017): morning session

            8:30 – 8:45 Opening of the school

            8:45 – 10:30 (MN) Space groups – general introduction:

            Periodic structure of the crystalline matter: lattices and their basic properties. Structure of space groups:

            point groups of space groups. Coset decomposition of the space group with respect to its translation subgroup.

            Symmorphic and non-symmorphic space groups.

  

 Poster contributions-discussion during the coffee break

            11:00 – 12:00  (MN) Space groups – general introduction (cont.)

            Classification of space groups

            12:00 – 13:00 (MN) Space groups and their descriptions:

            Symbols of space groups.

1st  Day (12 June 2017): afternoon session
            14:30 – 16:30 (MN) Space groups and their descriptions (cont.):

            Description of space-group symmetry operations. Space-group diagrams. General and special positions, site-

            symmetry groups, crystallographic orbits. 

            Poster contributions-discussion during the coffee break

               

17:00 – 19:00 (MIA) Representations of space groups:.

            Representations of the translation group. Symmetry in reciprocal space: Brillouin zones and wave-vector

            symmetry types. Irreducible representations of space groups and their construction. Subduced and direct-

            product representations of space groups.

            Brillouin-zone database of Bilbao Crystallographic Server. Basic computer tools for space-group representations. 

Evening session (optional)

            Discussions, questions and comments on the lecture and exercise material of the day

2nd Day(13 June 2017):  morning session:

            8:15 – 9:45 (MN) Transformations of the coordinate systems: change of origin and orientation. Conventional

            and non-conventional descriptions of space groups; ITA-settings.

            9:45 – 10:30 (MIA) Group-subgroup relations between space groups: 

            Subgroups of space groups: types of subgroups of space groups; Hermann theorem; maximal subgroups;

            series of isomorphic subgroups. Coset decomposition. Relations of Wyckoff positions for a group-subgroup     pair. Supergroups of space groups.

            Poster contributions-discussion during the coffee break

            11:00 – 13:00 (MIA) Group-subgroup relations between space groups (cont.)

            13:00 – 14:00 (MIA) Computer databases and access tools to crystallographic symmetry data for space groups.

            Maximal subgroups data and related computer application in the Bilbao Crystallographic Server.

2nd  Day (13 June 2017):: afternoon session

            14:30 – 19:00  Excursion in Shanghai

            19:30 – 22:00 Dinner in the town       

3rd Day (14 June 2017):  morning session 

            8:30 – 10:30 (MIA)  Crystal-structure tools of the Bilbao Crystallographic Server

            Crystal-structure descriptions. Descriptions of crystal structures with respect to different ITA settings of the

            space groups (the program SETSTRU). Equivalent crystal structure descriptions (the programs EQUIVSTRU

            and COMPSTRU). Crystal-structure descriptions compatible with symmetry reduction (the program

            TRANSTRU).

            11:00 – 12:00 (MIA) Crystal-structure relationships. Family trees (Baernighausen trees) of crystal structures:

            aristotype (basic) and  hettotypes (derivative) structures (the program STRUCTURE RELATIONS).

            12:00 – 13:00 (MIA)  Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in

            structural phase transitions (the program PSEUDO).

3rd Day (14 June 2017):  afternoon session

            14:30 – 19:00 (LE) Group-subgroup relations of space groups and their applications to phase transitions       (k-SUBGROUPS, AMPLIMODES).

Evening session (optional)

            Discussions, questions and comments on the lecture and exercise material of the day

4th Day (15 June 2017): morning session: (MIA,LE)

            8:30 – 9:30 (MIA) Magnetic symmetry. Magnetic point operations and point groups, connection to magnetic

            tensor properties.

            9:30-10:30 (LE) Time-reversal symmetry. Magnetic space groups. Presentation in D. Litvin’s tables. Wyckoff

            positions. Types of magnetic groups. BNS and OG settings in type IV magnetic space groups.

            11:00 -12:00 (LERepresentations analysis vs. magnetic symmetry description of magnetic structures.

            Magnetic degrees of freedom.

            12:00 -13:00 (LESymmetry-based computational tools for magnetic crystallography in the Bilbao

            Crystallographic Server. Extinction rules for magnetic space groups (MAGNEXT). Maximal magnetic space

            groups for a given gray group and a propagation vector (MAXMAGN). Structural models.
4th Day (15 June 2017):  afternoon session (LE)

            14:30 – 16:30 Practical session: The Bilbao Crystallographic Server. MAXMAGN, k-SUBGROUPSMAG,

            MAGMODELIZE.Determine possible models for a given propagation vector.

           

            17:00 – 18:00 Database of magnetic structures on the Bilbao Crystallographic Server.

Evening session (optional)

            Discussions, questions and comments on the lecture and exercise material of the day

5th  Day (16 June 2017):  morning session: DFT1 (AS)

            8:30 – 10:30 Ferroelectric polarization in solids: from inorganic to hybrid organic-inorganic   materials.   Mechanisms and microscopic origins.

            11:00 -13:00  BCS and DFT calculations: Pseudosymmetry/Amplimodes and analysis of electric             polarizaztion using DFT.

5th  Day (16 June 2017):  afternoon session: DFT1 (AS)

            14:30 – 16:30 Computer laboratory: how to find a reference structure, path between reference and

            polar structure; calculation of electric polarization;

            17:00 – 18:30 When BCS fails for organic structures: tricks and suggestions;

            19:00 – 21:00: Poster session  (with bouffet and beer)

6th  Day (17 June 2017): morning session:  DFT2 (IE)

            8:30 – 10:30 Phonons in solids: theory and DFT approaches;

               

            11:00 -13:00  Computer laboratory: BCS at play in phonons calculations.

 6th  Day (17 June 2017): afternoon session:  DFT2  (QZ)

            14:30 – 16:30: Computational Materials Design by Evolutionary Structure Prediction
            17:00 – 19:00: Computer laboratory: Evolutionary Structure Prediction in practise.

            19:00 – 19:30  Final farewell remarks: end of the school