[QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Apologies for the email sent to the list. It was supposed to be sent to Oscar only but I forgot to change the recipient. Please ignore it. I will be more careful next time so it does not happen again. - Dr Juliana Morbec Lecturer in Physics | FHEA PGR Lead School of Chemical and Physical Sciences | Year One Tutor (Physics and Astrophysics) Research on Computational Materials Science School of Chemical and Physical Sciences | Keele University, Keele, Staffordshire, UK ST5 5BG https://www.keele.ac.uk/scps/ourpeople/physicsandastrophysics/julianamorbec/ https://jmmorbec.wordpress.com/ https://scholar.google.com/citations?user=t1limn0J=en From: users on behalf of Juliana Maria Abreu Da Silva Morbec Sent: 18 January 2024 09:59 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online) Dear Oscar. I am interested in some parts of workshop but due to some personal and professional commitments I will not be able to attend it fully. I was wondering if the material will be made available online so that I can watch it out of the workshop hours and if I will need to register to have access to them. Thank you. Regards, Juliana - Dr Juliana Morbec Lecturer in Physics | FHEA PGR Lead School of Chemical and Physical Sciences | Year One Tutor (Physics and Astrophysics) Research on Computational Materials Science School of Chemical and Physical Sciences | Keele University, Keele, Staffordshire, UK ST5 5BG https://www.keele.ac.uk/scps/ourpeople/physicsandastrophysics/julianamorbec/ https://jmmorbec.wordpress.com/ https://scholar.google.com/citations?user=t1limn0J=en From: users on behalf of Oscar Baseggio Sent: 17 January 2024 14:00 To: Quantum ESPRESSO users Forum Subject: [QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online) You don't often get email from obase...@sissa.it. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification> Dear QE users, We are pleased to announce an upcoming training event for users that live and work in the European Union or in country associated with Horizon 2020. ## Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo Abstract: In recent years, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities. Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, SIESTA and Yambo). Participants will put their new knowledge to the test on the Leonardo EuroHPC JU supercomputer (https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and practical demonstrations and hands-on exercises. Detailed information at ENCCS (https://enccs.se/events/2024-03-efficient-materials-modelling-on-hpc/) webpage. Time: March 11-15, 9:00-13:00 (2024). Link to the registration: https://events.prace-ri.eu/event/1551/registrations/1124/ best, Oscar -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK. -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are re
Re: [QE-users] asr in dynmat.x
Thanks, Paolo and Lorenzo, for your comments. I will do some tests for the threshold. But let me point out that this is bulk MoS2, not 2D. Regards, Juliana - Dr Juliana Morbec Lecturer in Physics Keele University, UK From: Lorenzo Bastonero Sent: Thursday, June 8, 2023 10:22:39 AM To: Quantum ESPRESSO users Forum Cc: Juliana Maria Abreu Da Silva Morbec Subject: Re: [QE-users] asr in dynmat.x Dear Juliana, Indeed the ASR in the old QE version did not include the correct rotational invariants for 2D systems, i.e. you should have 4 acoustic modes at Gamma that are zero. Although, having a closer look to your inputs, I would suggest you to pay attention to: 1. Why have you commented out ‘assume_isolated’? That is usually important to get rid of the long-range planar interaction between images. 2. The threshold for phonons seem a bit too low. Did you do some tests? In my experience that threshold should be much lower, e.g. 1e-16/18. HTH, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ Il giorno 8 giu 2023, alle ore 11:08, Paolo Giannozzi mailto:paolo.gianno...@uniud.it>> ha scritto: I have heard that in 2D systems some acoustic sum rules may yield funny results for acoustic modes close to q=0. The latest 7.2 version of the code should contain an improved ASR. See https://gitlab.com/QEF/q-e/-/merge_requests/1978 Paolo On 6/8/23 00:12, Juliana Maria Abreu Da Silva Morbec wrote: You don't often get email from j.mor...@keele.ac.uk<mailto:j.mor...@keele.ac.uk>. Learn why this is important <https://aka.ms/LearnAboutSenderIdentification> Dear Lorenzo. Thanks for your response. I am attaching here the input files for scf and phonon calculations of bulk MoS2, as well as output files of dynmat.x using asr='simple' and asr='crystal'. I also noticed that asr='no' give similar results to asr='crystal'. Regards, Juliana - *Dr Juliana Morbec* Lecturer in Physics Keele University, UK *From:* users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Lorenzo Bastonero mailto:lbast...@uni-bremen.de>> *Sent:* 06 June 2023 14:28 *To:* Quantum ESPRESSO users Forum mailto:users@lists.quantum-espresso.org>> *Subject:* Re: [QE-users] asr in dynmat.x Dear Juliana, In principle at Gamma the acoustic sum rules should only affect the 3 acoustic modes, setting them to 0, and leave the other modes close to their values ( ~< 1/0.1 cm-1). If you are experiencing huge change in the wavenumber, it may probably be a sign of under converged calculations. Hard to say though w/o inputs/outputs. HTH, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.hmi.uni-bremen.de%2F=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C5e34b0384c774338a46708db67a47dc1%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638217728437942031%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=MZqrRwY0Bzamr%2Fsf%2BViS9AHXAao%2FIhu%2BlACgy46NgV8%3D=0> Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec mailto:j.mor...@keele.ac.uk> <mailto:j.mor...@keele.ac.uk>> ha scritto: Hello. I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give different frequencies but similar amplitude for Raman. And asr='crystal' seems to be in better agreement with experiments. How to decide which one to use? Thank you, Juliana Morbec Lecturer in Physics Keele University, UK -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK. ___ The Quantum ESPRESSO community stands by the Ukrainia
Re: [QE-users] asr in dynmat.x
Dear Lorenzo. Thanks for your response. I am attaching here the input files for scf and phonon calculations of bulk MoS2, as well as output files of dynmat.x using asr='simple' and asr='crystal'. I also noticed that asr='no' give similar results to asr='crystal'. Regards, Juliana - Dr Juliana Morbec Lecturer in Physics Keele University, UK From: users on behalf of Lorenzo Bastonero Sent: 06 June 2023 14:28 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] asr in dynmat.x Dear Juliana, In principle at Gamma the acoustic sum rules should only affect the 3 acoustic modes, setting them to 0, and leave the other modes close to their values ( ~< 1/0.1 cm-1). If you are experiencing huge change in the wavenumber, it may probably be a sign of under converged calculations. Hard to say though w/o inputs/outputs. HTH, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec mailto:j.mor...@keele.ac.uk>> ha scritto: Hello. I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give different frequencies but similar amplitude for Raman. And asr='crystal' seems to be in better agreement with experiments. How to decide which one to use? Thank you, Juliana Morbec Lecturer in Physics Keele University, UK -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK. dm-crystal.out Description: dm-crystal.out dm-simple.out Description: dm-simple.out phonon.in Description: phonon.in MoS2-scf.in Description: MoS2-scf.in ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] asr in dynmat.x
Hello. I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give different frequencies but similar amplitude for Raman. And asr='crystal' seems to be in better agreement with experiments. How to decide which one to use? Thank you, Juliana Morbec Lecturer in Physics Keele University, UK -- Please consider the environment before printing this email.This email and its contents may be legally privileged and /or confidential.If it has come to you in error you should not copy or show it to anyone; nor should you take any action based on it, other than to reply to the sender to notify them of the error immediately and to then delete the email from your inbox and deleted items. Keele University staff and students are required to abide by the University's IT Policies when sending and receiving email. Keele University email is hosted by a cloud provider and may be stored outside of the UK. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
