From nisihara225 at gmail.com Mon May 13 07:59:27 2019 From: nisihara225 at gmail.com (=?UTF-8?B?6KW/5Y6f5oWn5b6E?=) Date: Mon, 13 May 2019 14:59:27 +0900 Subject: [QE-developers] High-performance GUI software: Advance/NanoLabo In-Reply-To: <1b45901d50950$0fe69120$2fb3b360$@advancesoft.jp> References: <1b45901d50950$0fe69120$2fb3b360$@advancesoft.jp> Message-ID: Dear users and developers of Quantum ESPRESSO, I have released a new GUI software ?Advance/NanoLabo? < https://nanolabo-doc.readthedocs.io/en/latest/>, which is the commercial version of BURAI . Advance/NanoLabo helps you to calculate with Quantum ESPRESSO and LAMMPS. You can perform the following calculations through Advance/NanoLabo: For Quantum ESPRESSO, - SCF - Geometry Optimization - First Principle Molecular Dynamics - Band Structure - Density of States - TD-DFT - Phonon?s Band Structure - Phonon?s DOS - Vibrational Modes For LAMMPS, - Geometry Optimization - NVE, NVT, NPT Ensemble - Multiple Calculation Scheme Setting - Charge & Lennard-Jones Force Field - OPLS-AA Force Field (automatically assigning atom types) - ReaxFF Force Field - EAM / MEAM Force Field And, Advance/NanoLabo provides modeling tools: - Searching Database (Materials Project, PubChem) - Translation of Cell - Building Super Cell - Building Slab Model - Finding Primitive/Standard Cell - Conversion between Hexagonal and Orthorhombic Cell - Element Substitution - Lattice Defect - Drawing a Molecule - Packing Molecules - Molecular Adsorption onto Slab This software works on the systems of Windows, Linux and macOS. You can also use it on the cloud platform of Exabyte.io . You can download its installer from https://nanolabo-doc.readthedocs.io/en/latest/install.html , and you can use it for one month with trial license. Please try it. Best regards, Satomichi Nishihara AdvanceSoft Corporation, MAIL: nishihara.satomichi at advancesoft.jp URL: http://www.advancesoft.jp -------------- next part -------------- An HTML attachment was scrubbed... URL: From info at impulsetechnology.in Thu May 23 13:04:30 2019 From: info at impulsetechnology.in (Anil Sharma) Date: Thu, 23 May 2019 16:34:30 +0530 Subject: [QE-developers] Regarding Quantum Esspresso COMMERCIALIZATION to generate business from INDIA for Quantum Esspresso Message-ID: <005201d51157$4bc75800$e3560800$@impulsetechnology.in> Dear Quantum Esspresso developer, Greeting for the day, Hope you are doing well. My self Mr. Anil Sharma from Impulse Technology Delhi INDIA, We are Distributor of swiss based FLUXiM company in India, Our company name & details are mentioned on FLUXIM Website, Please check below. https://www.fluxim.com/partners-distributors I sold Virtual NanoLab Atomistix toolkit(Quantumwise) Software around FIVE year, so I know there are many customer are using Quantum Esspresso software in india, We know currently Quantum Esspresso is available FREE, we want to know that when this software will be COMMERCIALIZED?, we are asking this question we want to became sole distributor of this software in India, We can buy from you or we can work for you to develop Indian market to generate revenue for you. I will wait for your postive reply. Any more queries please feel free to contact us. Thanks & Regards Mr. Anil Kumar Sharma Application Engineer Impulse Technology Delhi Email:- info at impulsetechnology.in Mob:- +91-7000016509 -------------- next part -------------- An HTML attachment was scrubbed... URL: From jeanmichel.sellier at gmail.com Thu May 30 19:53:12 2019 From: jeanmichel.sellier at gmail.com (Jean Michel Sellier) Date: Thu, 30 May 2019 13:53:12 -0400 Subject: [QE-developers] implementation of a new exchange correlation potential Message-ID: Hello, First of all, thank you so much for developing Quantum Espresso! I am writing to you because, since several days, I am trying to implement the following exchange-correlation potential into QE: Tozer, Ingamells, Handy, "Exchange correlation potentials", (1996). I am not a computer scientist and this task seems to be more than I can chew. Could you, please, let me know if there is some tutorial I could follow for such implementation? Eventually, could someone help me about that? Thank you very much in advance, JM Sellier -- Jean Michel Sellier, Ph.D., M.Sc. www.nano-archimedes.com www.gnu.org/software/archimedes www.gnu.org/software/nano-archimedes www.gnu.org/software/gneuralnetwork http://en.wikipedia.org/wiki/GNU_Archimedes -------------- next part -------------- An HTML attachment was scrubbed... URL: From p.giannozzi at gmail.com Fri May 31 17:51:58 2019 From: p.giannozzi at gmail.com (Paolo Giannozzi) Date: Fri, 31 May 2019 17:51:58 +0200 Subject: [QE-developers] implementation of a new exchange correlation potential In-Reply-To: References: Message-ID: On Thu, May 30, 2019 at 11:14 PM Jean Michel Sellier < jeanmichel.sellier at gmail.com> wrote: > I am not a computer scientist > almost nobody here is one and this task seems to be more than I can chew. Could you, please, let me > know if there is some tutorial I could follow for such implementation? > Eventually, could someone help me about that? > there is some ongoing work on restructuring exchange/correlation functionals. Please wait a few more days until it percolates into the development version (https://gitlab.com/QEF/q-e). If the mentioned functionals is implemented in libxc, it will be relatively straightforward to have it working in QE. Paolo > > Thank you very much in advance, > > JM Sellier > > -- > Jean Michel Sellier, Ph.D., M.Sc. > > www.nano-archimedes.com > > www.gnu.org/software/archimedes > > www.gnu.org/software/nano-archimedes > > www.gnu.org/software/gneuralnetwork > > http://en.wikipedia.org/wiki/GNU_Archimedes > > _________________ > developers mailing list > developers at lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/developers > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: