WIEN2k Hands-On Workshop for New and Existing Users

Administration

Description

An ICTP meeting

This 10-day workshop consists of lectures blended with hands-on sessions designed to introduce users to or advance skills in materials modelling with WIEN2k (a solid-state density-functional theory package). The event targets graduate students, early-career scientists, experienced users.

The WIEN2k code is one of the most accurate density functional theory (DFT) codes for solids and can be applied to all elements of the periodic table; it is currently the most popular all-electron DFT code for solids. Many materials characteristics can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor, the electric polarization, band topology. This event includes lectures that provide basic foundation, scientific talks that highlight illustrative examples on application of DFT to solving specific materials problems, and hands-on tutorials designed at the basic and advanced levels.

Topics:

Foundations of augmented-plane-wave plus local orbitals (APW+lo) method
Band structure (atom- and orbital-projected), density of states, effective masses
Forces and stresses, structure optimization, phonons
Magnetism
Supercells, defects, effective band structure
Surfaces and catalysis
Exchange-correlation functionals beyond PBE
Optical properties
X-ray and electron energy loss spectroscopy
Excitons (BSE)
Hyperfine interactions
Topological characteristics (Z2, Chern number, chirality of Weyl points)
Machine learning
WIEN2k installation
Pitching DFT results to scientific community

Speakers:
Peter BLAHA, TU Wien, Austria

Stefaan COTTENIER, University Gent, Belgium

Andres GOMEZ, McMasters University, Canada

Leila KALANTARI, TU Wien, Austria

Georg MADSEN, TU Wien, Austria

Laurence MARKS, Northwestern University, USA

Xavier ROCQUEFELTE, University Rennes, France

Oleg RUBEL, McMasters University, Canada

Karlheinz SCHWARZ, TU Wien, Austria

Nicola SERIANI, ICTP Trieste, Italy

Fabien TRAN, VASP, Austria

Abstract: Applicants who want to present a poster are required to submit a research abstract for a poster session. Please use the ICTP templates that are available below for download.

Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries. There is no registration fee.

References: It is the applicant’s responsibility to arrange the external reference to be received via the ICTP portal prior to the corresponding deadline.

Material

Abstract Template Booklet Posters Abstracts Final list of Participants Group photo How to choose your Time Zone Poster Programme Topics of Exercises

WIEN2k Hands-On Workshop for New and Existing Users | (smr 3929)

Go to day

Monday, 8 April 2024

08:30 - 17:30

09:20 Welcome address 10'

Speaker: Peter BLAHA (TU Vienna, Austria), Oleg RUBEL (McMasters University, Canada), Nicola SERIANI (ICTP, Italy)

09:30 Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method 1h0'

Speaker:	Karlheinz SCHWARZ (TU Wien, Austria)
Material:	Video

10:30 Coffee break 30'

11:00 An overview of the WIEN2k package for beginners 1h30'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

12:30 Registration 1h30'

REGISTRATION: Visitors not staying in the ICTP Guest Houses, are kindly requested to complete registration formalities at the Adriatico Guest House (Lower level). The Registration Desk will be open from 12.30 to 14.00.

12:30 Lunch 1h30'

14:00 Input files of scf programs, Volume optimization 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Tuesday, 9 April 2024

09:00 - 17:30

09:00 Forces, structure optimization, supercells, surfaces, phonons 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

10:00 Coffee break 30'

10:30 Magnetism (FM, FSM, AFM) 30'

Speaker:	Karlheinz SCHWARZ (TU Wien, Austria)
Material:	Video

11:00 Exercises 1h30'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Relativistic effects 1h0'

Speaker:	Xavier ROCQUEFELTE (University Rennes, France)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

19:00 - 20:00 Welcome reception

Wednesday, 10 April 2024

09:00 - 17:30

09:00 Advanced DFT: mGGA, Hybrid-DFT, vdw-DFT, LDA+U, EECE, mBJ, KTBM-meta-GGAs 1h0'

Speaker: Fabien TRAN (VASP, Austria)
10:00 Coffee break 30'

10:30 Mixing + force minimization 1h0'

Speaker:	Laurence MARKS (Northwestern University, USA)
Material:	Video

11:30 Exercises 1h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Wien2k at the command line 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Thursday, 11 April 2024

09:00 - 17:30

09:00 Fold2Bloch. Wannier functions. 1h0'

Speaker:	Oleg RUBEL (McMasters University, Canada)
Material:	Video

10:00 Coffee break 30'

10:30 Berry phases and topological materials 1h0'

Speaker:	Andres GOMEZ (McMasters University, Canada)
Material:	Video

11:30 Exercises 1h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Optical properties 1h0'

Speaker:	Xavier ROCQUEFELTE (University Rennes, France)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Friday, 12 April 2024

09:00 - 17:30

09:00 Precision of DFT calculations 1h0'

Speaker:	Stefaan COTTENIER (University Gent, Belgium)
Material:	Video

10:00 Coffee break 30'

10:30 XPS, XES, XAS, EELS, BSE 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

11:30 Exercises 1h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Wien2k goodies 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Monday, 15 April 2024

09:00 - 17:30

09:00 Hyperfine interactions 1h0'

Speaker:	Stefaan COTTENIER (University Gent, Belgium)
Material:	Video

10:00 Coffee break 30'

10:30 NMR 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

11:30 Exercises 1h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 A Tale of Cuprates: The Good, the Bad and the Ugly! 1h0'

Speaker:	Xavier ROCQUEFELTE (University Rennes, France)
Material:	Video

15:00 Coffee break 30'
15:30 Poster session 2h0'

Material: Booklet

17:30 - 18:30 Get-together drink

Tuesday, 16 April 2024

09:00 - 17:30

09:00 Ab-initio simulations of materials for energy applications 1h0'

Speaker:	Nicola Seriani (ICTP, Italy)
Material:	Video

10:00 Coffee break 30'

10:30 Surfaces and Catalysis 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

11:30 Exercises 1h0'
```
L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'
14:00 Small groups project on developing skills for presenting DFT results in publications 1h0'

Speaker: Nicola SERIANI (ICTP, Italy), Oleg RUBEL (McMasters University, Canada)
15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Wednesday, 17 April 2024

09:00 - 17:30

09:00 Transport: Boltztrap 1h0'

Speaker:	Georg MADSEN (TU Wien, Austria)
Material:	Video

10:00 Coffee break 30'

10:30 Fact, Fiction and Fantasy for Oxide Surfaces 1h0'

Speaker:	Laurence MARKS (Northwestern University, USA)
Material:	Video

11:30 Exercises 1h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Installation of WIEN2k 1h0'

Speaker:	Peter BLAHA (TU Vienna, Austria)
Material:	Video

15:00 Group photo and Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Thursday, 18 April 2024

09:00 - 17:30

09:00 Defect Thermochemistry (Spinney) 1h0'

Speaker:	Georg MADSEN (TU Wien, Austria)
Material:	Video

10:00 Coffee break 30'
10:30 Exercises 2h0'
```
L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'

14:00 Machine learned Force Fields 1h0'

Speaker:	Georg MADSEN (TU Wien, Austria)
Material:	Video

15:00 Coffee break 30'
15:30 Exercises 2h0'
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L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)

Friday, 19 April 2024

09:00 - 16:30

09:00 Benchmarking exchange-correlation potentials with the mstar60 dataset 1h0'

Speaker:	Oleg RUBEL (McMasters University, Canada)
Material:	Video

10:00 Coffee break 30'
10:30 Round table, Poster award & Closing 1h0'

Speaker: Peter BLAHA (TU Vienna, Austria), Oleg RUBEL (McMasters University, Canada), Nicola SERIANI (ICTP, Italy)
11:30 Exercises 1h0'
```
L. Kalantari and all Lecturers
```
Speaker: Leila KALANTARI (TU Wien, Austria)
12:30 Lunch 1h30'
14:00 Exercises 1h0'
```
L. Kalantari and all Lecturers
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Speaker: Leila KALANTARI (TU Wien, Austria)
15:00 Coffee break 30'