ABINIT school on ground state and linear response properties
Prague, Czech Republic, 2–6 September 2019
In this 5-days ABINIT school we taught the capabilities of ABINIT for ground state, linear-response properties and molecular dynamics as well as the most recent advances made in the code: noncollinear magnetism and linear response with magnetic field, PIMD, second-principles MULTIBINIT code. This gave the participants a strong knowledge of how to use the ABINIT capabilities for newcomers but also about the capabilities of the latest developments for more advanced users. In this school we thus proposed to focus on the following topics:
The format of the school involved theoretical lectures in the morning and application tutorials in the afternoon. There were 48 participants (37 from abroad).
Access to a few desktop computers for the tutorials was provided but the participants were strongly encouraged to arrive with their own laptops. We supposed that prior to the meeting, the participants would have already installed Linux and a parallel version of the latest version of ABINIT properly compiled on their laptops. We also expected that the applicants would have completed the 4 first basic tutorials (https://docs.abinit.org/tutorial/) before their arrival.
A prerequisite to follow this school was to have read and possibly done the first two tutorials on Abinit basic concepts to understand the very basics of running Abinit in Linux command line and be a bit familiar with the input files and basic input variables.
The ABINIT package has been developed as a GNU open source density-functional theory (DFT) code since 2000 and it provides to material scientists an efficient and robust software for first-principles simulations of systems made of electrons and nuclei [1–3]. It is being developed by several active research groups that continuously extend the code to the most recent advances in theoretical and numerical techniques.
Initially built to handle pseudopotentials on a planewave basis, ABINIT has been extended to handle the projector augmented wave (PAW) method, to perform molecular dynamics simulations and calculations using the paradigm of “second principles” [4], to compute linear response properties (dynamical matrices, Born effective charges, dielectric, elastic and piezoelectric tensors, nonlinear electro-optical coefficients, etc.) thanks to the Density-Functional Perturbation Theory (DFPT), to get access to excited states (GW, Time-Dependent Density-Functional Theory, Dynamical Mean-Field Theory, DMFT) and many other crystal properties. Its strong scaling performance on up to 10,000 cores has been demonstrated for realistic runs and system sizes, including complex applications such as DMFT or Path Integral Molecular Dynamics (PIMD) [5].
A full set of robust norm-conserving pseudopotentials (pseudodojo project, http://www.pseudo-dojo.org/) and PAW datasets (JTH and GBRV tables) for most of the atoms of the Mendeleev periodic table have been recently generated and tested against all-electron calculations [6], which makes the use of ABINIT possible for almost all crystals and molecules. The ABINIT software project is also linked and interfaced to several other software projects in the field of atomistic modeling, either by sharing routines or libraries (LibXC, ELPA, TRIQS, BigDFT, Wannier90), or thanks to common file formats (FHIPP, OCTOPUS, YAMBO, SIESTA, ATOMPAW, OCEAN, ASE), making ABINIT extremely convenient for widespread use.
Instructions on ABINIT installation can be downloaded at https://school2019.abinit.org/images/lectures/abischool2019_installing_abinit_lecture.pdf. If you meet troubles, you can ask for help on the ABINIT forum at https://forum.abinit.org.
[1] X. Gonze et al., Z. Kristallogr. 220, 558-562 (2005).
[2] X. Gonze et al., Comput. Phys. Commun. 180, 1582 (2009).
[3] X. Gonze et al., Comput. Phys. Commun. 205, 106 (2016).
[4] J. C. Wojdel, P. Hermet, M. P. Ljungberg, P. Ghosez, and J. Iniiguez, J. Phys.: Cond. Matter 25, 305401 (2013).
[5] F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
[6] M. J. van Setten et al., Comput. Phys. Commun. 226, 39 (2018); K. Lejaeghere et al., Sciences 351, 6280 (2016).
| 8:30–9:00 | Registration |
| 9:00–9:15 | Intro Abinit (X. Gonze) |
| 9:15–11:05 | Intro DFT (F. Finocchi) |
| 11:05–11:35 | Pause |
| 11:35–12:35 | SCF, relaxation (X. Gonze) |
| 12:30–14:00 | Lunch |
| 14:00–14:30 | Intro postprocessing Abinit, Abipy, Agate/qAgate (B. Dorado) |
| 14:30–15:30 | Tuto SCF, relaxation |
| 15:30–16:00 | Pause |
| 16:00–18:00 | Tuto SCF, relaxation |
| 9:00–10:00 | Intro DFPT (X. Gonze) |
| 10:00–11:00 | DFPT: Phonon (B. Dorado) |
| 11:00–11:30 | Pause |
| 11:30–12:30 | DFPT E-field, strain (M. Torrent) |
| 12:30–14:00 | Lunch |
| 14:00–15:30 | Tuto DFPT |
| 15:30–16:00 | Pause |
| 16:00–17:30 | Tuto DFPT |
| 9:00–10:00 | Magnetism, applied B field (E. Bousquet) |
| 10:00–11:00 | Parallelism (M. Torrent) |
| 11:00–11:30 | Pause |
| 11:30–12:30 | Polarization, Berry phase, applied E/D fields (E. Bousquet) |
| 12:30–14:00 | Lunch |
| 14:00–15:30 | Tuto parallelism |
| 15:30–16:00 | Pause |
| 16:00–17:30 | Tuto polarization, applied fields |
| 9:00–10:00 | DFPT non-linear response (Ph. Ghosez) |
| 10:00–11:00 | Structure analysis (Ph. Ghosez/E. Bousquet) |
| 11:00–11:30 | Pause |
| 11:30–12:30 | Personal project discussions |
| 12:30–14:00 | Lunch |
| 14:00–14:30 | qAgate for structure analysis (B. Dorado) |
| 14:30–15:30 | Tuto structure analysis |
| 15:30–16:00 | Pause |
| 16:00–17:30 | Tuto DFPT |
| 19:00 | Social dinner |
| 9:00–11:00 | MD, PIMD, NEB (G. Geneste) |
| 11:00–11:30 | Pause |
| 11:30–12:30 | Intro Multibinit (M. Schmitt) |
| 12:30–14:00 | Lunch |
| 14:00–14:30 | qAgate for MD, PIMD, Multibinit (M. Schmitt) |
| 14:30–16:15 | Tuto MD/NEB, Multibinit |
| 16:15–16:25 | Closure |
The lectures and practical sessions were held in the historical building of the Czech Technical University in the centre of Prague, close to metro station Karlovo namesti.
Prague, the capital of the Czech Republic, is well known for its historical monuments, classical architecture and rich cultural heritage that continues today in many theaters, concert halls, opera houses and galleries. Come and discover this wonderful city and walk in the footsteps not only of Franz Kafka and Antonin Dvorak but also of Tycho de Brahe, Johannes Kepler, Bernard Bolzano, Christian Doppler, Albert Einstein, Jaroslav Heyrovsky, Vladimir Prelog and others.
Bus stops are situated directly in front of both airport terminals. Take the bus 119 to the end stop Nadrazi Veleslavin, then take metro (green line A) to Mustek station, then change to yellow metro line B and take it to Karlovo namesti station. The journey takes approx. 45 minutes. There are two exits from Karlovo namesti metro station, take the exit towards Karlovo namesti.
Prague public transport is fast, efficient and frequent. Metro and most daily trams and buses operate every day from 5 AM till midnight. Night trams and buses (line numbers beginning with 9) operate throughout the night. Similar to most capitals, the concentration of picpockets is elevated, be aware in the historical centre as well as on your route from/to the airport.
Tickets:
Basic fare of 32 CZK (approx. 1.20 EUR) entitles the holder to use all means of public transport (Metro, trams, buses and cable car to the Petrin hill) for up to 90 minutes including unlimited number of changes. Cheaper fare of 24 CZK (approx. 0.90 EUR) entitles the holder to use the public transport for up to 30 minutes (daytime only; cheaper rate does not apply in night trams/buses). The ticket must be validated using a yellow box while entering the first bus or tram, or while first entering designated area in Metro. After validation, just keep the ticket with you.
Tickets can be purchased at:
When entering the bus, remember to validate the ticket.
The journey from the airport to Karlovo namesti takes around half an hour and should cost around 500 CZK. The taxi rank of both official airport companies (AAA radiotaxi and Radiocab) is situated directly in front of the airport terminal. For the journey back, we strongly recommend ordering a taxi from your hotel reception rather than finding a cab in the street.
All principal railway stations are situated along Metro stations. There are only 3 Metro lines in Prague (A, B, C) so it is not difficult to reach Karlovo namesti station (yellow line B). There are two exits from Karlovo namesti metro station, follow the signs to Karlovo namesti.
If you decide to take a taxi, we strongly recommend ordering one rather than finding a cab in the street. For AAA radiotaxi, just call 14014 and wait 5–10 minutes until your taxi (yellow colour) picks you up.
Prague is offering a range of accommodation options of all kinds and we encouraged participants to arrange their accommodation according to their preferences. A limited number of economic student dormitory style rooms were blocked for early registered participants, the cost of 5 nights was approximately 2000–3000 CZK (equivalent of 80–120 EUR) in a single or shared room.
The important dates regarding the Workshop organization were as follows:
| Deadline for registration: | June 1, 2019 |
| Acceptance letters: | June 10, 2019 |
| Deadline for payments: | June 15, 2019 |
Czech Crown (CZK; koruna in the Czech language) is the local currency. The approximate exchange rate was as follows:
| 1 Euro: | 25 CZK |
| 1 US Dollar: | 22 CZK |
| 1 Pound Sterling: | 29 CZK |
Electrical outlets are 230 V, 50 Hz, French E-type plugs and sockets are used.
The event was financially and technically sponsored by:
Institute of Physics of the Czech Academy of Sciences
The school was organized by the Institute of Physics of the Czech Academy of Sciences, Faculty of Nuclear Science and Physical Engineering of the Czech Technical University, and University of Liège (Belgium).
Jirka Hlinka
Institute of Physics, CAS
Na Slovance 2, 182 21 Prague 8, Czech Republic
Tel.: +420 2 6605 2154
Fax: +420 2 8689 0527
e-mail:
Jan Pokorny
Institute of Physics, CAS
Na Slovance 2, 182 21 Prague 8, Czech Republic
Tel.: +420 2 6605 2654
Fax: +420 2 8689 0527
e-mail:
website: http://palata.fzu.cz/abinitschool/
