I think 4.4 Angström between two oxygen atoms would be a rather large bond length for O2 shouldn't you give the z parameter in multiples (fractions) of the lattice parameters ?
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 shamik chakrabarti [shamik...@gmail.com] Gesendet: Freitag, 22. September 2017 12:16 An: A Mailing list for WIEN2k users Betreff: [Wien] Fwd: how to simulate the energy of Oxygen molecule ---------- Forwarded message ---------- From: shamik chakrabarti <shamik...@gmail.com<mailto:shamik...@gmail.com>> Date: Fri, Sep 22, 2017 at 3:45 PM Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> ---------- Forwarded message ---------- From: shamik chakrabarti <shamik...@gmail.com<mailto:shamik...@gmail.com>> Date: Fri, Sep 22, 2017 at 3:42 PM Subject: Re: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> Dear Gavin, Thank you for your response. By following the advice given in the link, I have prepared the O2 cell. I am sending the struct file & the image (generated in vesta) of the structure herewith this mail. I have replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance) molecule. Please look at the structure & advice if the structure is correct or not. with regards, On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo <gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html On 9/20/2017 4:44 AM, shamik chakrabarti wrote: Dear wien2k users, How to simulate the ground state energy of Oxygen molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an oxygen atom at the centre, but then in which position another oxygen atom can sit? Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ 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
