From marsamos at democritos.it Mon May 3 11:33:17 2010 From: marsamos at democritos.it (marsamos at democritos.it) Date: Mon, 03 May 2010 11:33:17 +0200 Subject: [Pw_users] workshop reminder Message-ID: <20100503113317.mrmz7u20yswc0ssk@mail.democritos.it> Dear students, researchers, This is a reminder that ICHEC and Tyndall are organising a workshop from 14th to 18th June in the Tyndall National Institute on the use of Quantum ESPRESSO. Full details of the workshop can be found on the ICHEC web site (http://www.ichec.ie/education_training/qe_workshop). The registration deadline has been extended to 16th May as the method of payment for the registration fee is still being finalized but will be in place shortly. The registration fee has been set at EUR40 for students and EUR70 for everyone else. Please note that registrants are responsible for all costs involved in attending this workshop (e.g. registration fee, travel, subsistence and accommodation); funding is not available for attendees of this event. For accommodation, please refer to http://www.tyndall.ie/contact/accommodation/ for a list of suitable hotels/guest houses. The full program for this event, along with abstracts for the topics to be covered, has also been updated and available on the web site (http://www.ichec.ie/education_training/qe_workshop/qe_workshop_programme). The series of lectures/tutorials will be delivered by a world-class scientist team of QE experts and developers. Topics at the workshop cover a range of contemporary QE applications, from simple electronic structure calculations, equilibrium structure and reaction paths search, to the most sophisticated theoretical spectroscopies such as nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), optical absorption, Raman and scanning tunnel microscopy, etc. If you have any other queries with regards to this workshop, please contact Ivan Girotto (ivan.girotto at ichec.ie). The workshop is supported by INSPIRE, NVIDIA and CAPS Enterprise. Ivan Girotto ICHEC, Ireland ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From giannozz at democritos.it Wed May 12 11:47:07 2010 From: giannozz at democritos.it (Paolo Giannozzi) Date: Wed, 12 May 2010 11:47:07 +0200 Subject: [Pw_users] Quantum ESPRESSO v.4.2 Message-ID: <4A524761-0950-4A05-9590-10F0A4B8AA25@democritos.it> Version 4.2 of the Quantum ESPRESSO distribution is available for download from the website http://www.quantum-espresso.org . This release contains the following improvements over previous versions: * HSE exchange-correlation functionals (courtesy of Hannu-Pekka Komsa) * New package GWW for GW calculations with Wannier functions (courtesy of Geoffrey Stenuit and Paolo Umari) * Grid parallelization for the phonon code * Improved mixed openMP-MPI parallelization * Martyna-Tuckerman algorithm for isolated systems plus other minor improvements and bug fixes (see file Doc/release- notes). Everybody who is using the Quantum-ESPRESSO distribution is encouraged to upgrade and to report problems to the mailing list. The Quantum ESPRESSO group --- Paolo Giannozzi, Democritos and University of Udine, Italy From marsamos at democritos.it Tue May 18 18:35:11 2010 From: marsamos at democritos.it (marsamos at democritos.it) Date: Tue, 18 May 2010 18:35:11 +0200 Subject: [Pw_users] wyckoff position builder Message-ID: <20100518183511.hg63ezpzy8csc04k@mail.democritos.it> Dear all, we are testing a new atomic position builder (including Wyckoff groups), consistent with Quantum ESPRESSO. We would like to test it with some "realistic" systems that you have found during your research (in particular orthorhombic C, trigonal R and monoclinic C). We would need Wychoff group, atom types, multiplicity, wyckoff letter, cell parameters, etc ... and the corresponding file xyz. Thank you very much for your contribution Layla & Riccardo Sabatini -- Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International School for Advanced Studies (ISAS-SISSA) via Beirut 2-4 34151 Trieste Italy ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From marsamos at democritos.it Fri May 21 11:34:51 2010 From: marsamos at democritos.it (marsamos at democritos.it) Date: Fri, 21 May 2010 11:34:51 +0200 Subject: [Pw_users] thank you for your contributions to Wyckoff builder Message-ID: <20100521113451.06zo26nfkg8csww0@mail.democritos.it> Dear users, Thank you very much for contributing to the improvement of QE/MOKA. Bug caught in base centered cells!! bests Layla and Riccardo ------------------------- Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International School for Advanced Studies (ISAS-SISSA) via Beirut 2-4 34151 Trieste Italy ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.