---------- Forwarded message ---------- From: shamik chakrabarti <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>
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> 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 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@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
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