Dear Gavin, Thank you so much. Your advice is very helpful.
with regards, On Sat, Sep 23, 2017 at 7:52 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > My opinion is that your first struct file with a = b = 30 bohr = 15.87531 > ang and c = 40 bohr = 21.16708 ang was better expect for the bond length as > Gerhard mentioned. > > I would probably put the O atoms around the center in-between z = 0 and z > = 1. In other words, the first atom at: > > z = 0.5 + delta_z > > where delta_z = [(bond length)/2]/c = [1.208 ang/2]/21.16708 ang = > 0.02853488 > > Therefore, (0,0,z) = (0,0,0.52853488) > > Then, the second O atom I would put at (0.5 - delta_z) = 0.47146512. > > Such that, (0,0, 1-z) = (0,0,0.47146512) > > Checking the bond length with distance formula [ > http://mathworld.wolfram.com/Distance.html ]: > > d = sqrt [(0-0)^2+(0-0)^2+(0.52853488-0.47146512)^2] = 0.05706976 > d = 0.05706976*21.16708 ang = 1.208 ang > > > On 9/22/2017 8:31 AM, shamik chakrabarti wrote: > > Dear Gavin, Gerhard & Wien2k users, > > I am sending the modified structure file for O2 molecule. Please have a > look at it & suggest me that whether it is right. > > Thanks in advance. > > with regards, > > > On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard <fec...@uni-mainz.de> > wrote: > >> 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:g >> s...@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/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 >> >> >> >> -- >> 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 > > > _______________________________________________ > 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 > > -- 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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