Re: [Wien] Minimization before Volume Optimization ?
Thanks Mr pieper for the rich information . So , I have to minimize the atomic positions of the new low symmetry structure with respect to internal forces, or energy. Now the question is: Is there any difference between using the internal forces or the energy ? or it's the same ? -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
sgroup (or other scripts in the initialization) does'nt change the positions of the atoms, it changes the basis used to describe the positions. 'Optimization' is done with respect to internal forces, or energy, both unknown at that step. Good luck Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 11.11.2016 14:43, schrieb Abderrahmane Reggad: Now I want to know if a low symmetry structure (orthorhombic) derived from its high symmetry structure (hexagonal NiAs )has its atomic positions optimized (because they are created with sgroup program) or need to be optimized . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Now I want to know if a low symmetry structure (orthorhombic) derived from its high symmetry structure (hexagonal NiAs )has its atomic positions optimized (because they are created with sgroup program) or need to be optimized . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Thank your Gerhard and Dobysheva for your answers * Do you think the ground state is the state with arbitrarily choosen positions of the atoms ? - No,of course bur I want to be sure * When you make a calculation you take _a_model_ instead of an actual sample. The choice of the model usually takes 80 % of the whole time for solving the problem: which phenomena may be neglected, and which should be necessarily taken into account.So, to answer your question means to make the work. - I am looking for this model or I will construct one throw your answers Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
11.11.2016 02:06, Abderrahmane Reggad wrote: my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? When you make a calculation you take _a_model_ instead of an actual sample. The choice of the model usually takes 80 % of the whole time for solving the problem: which phenomena may be neglected, and which should be necessarily taken into account. So, to answer your question means to make the work. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Do you think the ground state is the state with arbitrarily choosen positions of the atoms ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazai...@gmail.com] Gesendet: Donnerstag, 10. November 2016 23:06 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Minimization before Volume Optimization ? Dear Gerhard Yes I did but my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Dear Gerhard Yes I did but my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Did you read the manual about how to do both at once ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazai...@gmail.com] Gesendet: Donnerstag, 10. November 2016 21:59 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Minimization before Volume Optimization ? Hello again I am still waiting for any answer for my query . every effort will be helful Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Minimization before Volume Optimization ?
Hello again I am still waiting for any answer for my query . every effort will be helful Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
